GENERAL INFO

Title: mcpb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378087
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: -1113.12904285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1308 -0.1884 -0.6526 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8867 -88.1599 -99.0628 -3.3300 5.7131 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -1113.12904285 Eh
Zero-point correction 0.223057 Eh
Thermal correction to Energy 0.237955 Eh
Thermal correction to Enthalpy 0.238899 Eh
Thermal correction to Gibbs Free Energy 0.177974 Eh
Sum of electronic and zero-point Energies -1112.905986 Eh
Sum of electronic and thermal Energies -1112.891088 Eh
Sum of electronic and thermal Enthalpies -1112.890144 Eh
Sum of electronic and thermal Free Energies -1112.951069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1308 -0.1884 -0.6526 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8866 -88.1599 -99.0628 -3.3300 5.7131 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -1113.12904285 Eh

Energy Value Units
HF -1113.1290429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1309 -0.1884 -0.6526 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8867 -88.1599 -99.0628 -3.3300 5.7131 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -1113.12904285 Eh

Energy Value Units
HF -1113.1290429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1309 -0.1884 -0.6526 2.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8867 -88.1599 -99.0628 -3.3300 5.7131 1.1197

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1113.17904765 Eh

Energy Value Units
HF -1113.1790477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1183 -0.1169 -0.6491 2.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0817 -88.1473 -98.4946 -3.3557 5.8595 1.0367

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