GENERAL INFO

Title: 000009958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7958
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: -421.454040522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2444 -2.7444 -0.1127 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7942 -48.8844 -56.7946 6.4885 0.2293 0.2745

JOB |

Energies

Energy Value Units
SCF Done: -421.454029853 Eh
Zero-point correction 0.132824 Eh
Thermal correction to Energy 0.141573 Eh
Thermal correction to Enthalpy 0.142518 Eh
Thermal correction to Gibbs Free Energy 0.099316 Eh
Sum of electronic and zero-point Energies -421.321206 Eh
Sum of electronic and thermal Energies -421.312457 Eh
Sum of electronic and thermal Enthalpies -421.311512 Eh
Sum of electronic and thermal Free Energies -421.354714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2949 2.7418 -0.0054 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5674 -49.0957 -56.8034 6.3476 -0.0764 -0.0280

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