GENERAL INFO

Title: 000000340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5137
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: -421.454999310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2400 -1.2056 -0.0002 3.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4291 -44.3410 -56.7892 3.4992 0.0001 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -421.454998502 Eh
Zero-point correction 0.132963 Eh
Thermal correction to Energy 0.141600 Eh
Thermal correction to Enthalpy 0.142544 Eh
Thermal correction to Gibbs Free Energy 0.100187 Eh
Sum of electronic and zero-point Energies -421.322035 Eh
Sum of electronic and thermal Energies -421.313399 Eh
Sum of electronic and thermal Enthalpies -421.312455 Eh
Sum of electronic and thermal Free Energies -421.354811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2526 -1.1714 0.0002 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5821 -44.6065 -56.7891 -3.2674 0.0001 -0.0005

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