GENERAL INFO

Title: 000143716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -421.417382529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0416 1.0274 -1.8069 2.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3022 -44.9387 -50.6163 -0.9438 1.0060 1.5463

JOB |

Energies

Energy Value Units
SCF Done: -421.417385172 Eh
Zero-point correction 0.134226 Eh
Thermal correction to Energy 0.141979 Eh
Thermal correction to Enthalpy 0.142923 Eh
Thermal correction to Gibbs Free Energy 0.101612 Eh
Sum of electronic and zero-point Energies -421.283159 Eh
Sum of electronic and thermal Energies -421.275406 Eh
Sum of electronic and thermal Enthalpies -421.274462 Eh
Sum of electronic and thermal Free Energies -421.315773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0663 1.0655 1.7840 2.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2543 -44.8987 -50.0888 0.2540 1.7443 -1.4222

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