GENERAL INFO

Title: mcpb_CONF36_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378083
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13ClO3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1113.12750878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9011 -1.6776 -0.0005 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4835 -95.0609 -97.4497 11.6198 0.0025 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1113.12750878 Eh
Zero-point correction 0.222423 Eh
Thermal correction to Energy 0.237743 Eh
Thermal correction to Enthalpy 0.238687 Eh
Thermal correction to Gibbs Free Energy 0.176960 Eh
Sum of electronic and zero-point Energies -1112.905086 Eh
Sum of electronic and thermal Energies -1112.889766 Eh
Sum of electronic and thermal Enthalpies -1112.888821 Eh
Sum of electronic and thermal Free Energies -1112.950549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9011 -1.6776 -0.0005 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4835 -95.0609 -97.4497 11.6198 0.0025 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1113.12750878 Eh

Energy Value Units
HF -1113.1275088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9011 -1.6776 -0.0005 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4835 -95.0609 -97.4497 11.6198 0.0025 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1113.12750878 Eh

Energy Value Units
HF -1113.1275088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9011 -1.6776 -0.0005 3.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4835 -95.0609 -97.4497 11.6198 0.0025 -0.0030

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1113.17775178 Eh

Energy Value Units
HF -1113.1777518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8768 -1.6473 -0.0005 3.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8275 -94.7859 -97.0676 11.8731 0.0027 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License