GENERAL INFO

Title: Carbaryl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388736
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11NO2
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: -669.332812816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -1.8484 -1.4930 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8950 -78.7765 -94.2506 -7.6558 -6.5104 -1.0006

JOB |

Energies

Energy Value Units
SCF Done: -669.332812816 Eh
Zero-point correction 0.205875 Eh
Thermal correction to Energy 0.218823 Eh
Thermal correction to Enthalpy 0.219768 Eh
Thermal correction to Gibbs Free Energy 0.164639 Eh
Sum of electronic and zero-point Energies -669.126937 Eh
Sum of electronic and thermal Energies -669.113989 Eh
Sum of electronic and thermal Enthalpies -669.113045 Eh
Sum of electronic and thermal Free Energies -669.168174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -1.8484 -1.4930 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8950 -78.7765 -94.2506 -7.6558 -6.5104 -1.0006

JOB |

Energies

Energy Value Units
SCF Done: -669.332812816 Eh

Energy Value Units
HF -669.3328128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -1.8484 -1.4930 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8950 -78.7765 -94.2506 -7.6558 -6.5104 -1.0006

JOB |

Energies

Energy Value Units
SCF Done: -669.332812816 Eh

Energy Value Units
HF -669.3328128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 -1.8484 -1.4930 2.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8950 -78.7765 -94.2506 -7.6558 -6.5104 -1.0006

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -669.380923355 Eh

Energy Value Units
HF -669.3809234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9431 -1.8471 -1.5165 2.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4816 -79.0314 -93.7176 -7.4996 -6.4884 -0.9491

Report data Creative Commons License
This HTML file Creative Commons License