GENERAL INFO

Title: 000089423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58057
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: -421.430744812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1841 2.8849 1.2259 6.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1391 -50.5184 -53.9467 -6.7815 -2.2049 0.8524

JOB |

Energies

Energy Value Units
SCF Done: -421.430753668 Eh
Zero-point correction 0.132431 Eh
Thermal correction to Energy 0.141083 Eh
Thermal correction to Enthalpy 0.142027 Eh
Thermal correction to Gibbs Free Energy 0.098364 Eh
Sum of electronic and zero-point Energies -421.298322 Eh
Sum of electronic and thermal Energies -421.289671 Eh
Sum of electronic and thermal Enthalpies -421.288727 Eh
Sum of electronic and thermal Free Energies -421.332390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1378 3.1917 -0.3410 6.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8409 -50.6373 -54.0471 7.5467 0.2910 0.5939

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