GENERAL INFO

Title: 000069211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.707139058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9043 -63.0712 -62.8401 8.9810 -0.0004 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -460.707103604 Eh
Zero-point correction 0.159371 Eh
Thermal correction to Energy 0.169999 Eh
Thermal correction to Enthalpy 0.170943 Eh
Thermal correction to Gibbs Free Energy 0.124157 Eh
Sum of electronic and zero-point Energies -460.547733 Eh
Sum of electronic and thermal Energies -460.537105 Eh
Sum of electronic and thermal Enthalpies -460.536161 Eh
Sum of electronic and thermal Free Energies -460.582947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0012 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1104 -63.8662 -62.8397 8.0498 0.0003 -0.0011

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