GENERAL INFO

Title: 000039144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26463
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: -460.541024781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 3.2254 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3579 -61.2914 -56.4696 10.5707 -0.0003 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -460.541026514 Eh
Zero-point correction 0.156804 Eh
Thermal correction to Energy 0.167947 Eh
Thermal correction to Enthalpy 0.168892 Eh
Thermal correction to Gibbs Free Energy 0.118669 Eh
Sum of electronic and zero-point Energies -460.384222 Eh
Sum of electronic and thermal Energies -460.373079 Eh
Sum of electronic and thermal Enthalpies -460.372135 Eh
Sum of electronic and thermal Free Energies -460.422358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 3.2254 3.2254

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1262 -60.5233 -57.6367 10.7921 0.0003 0.0011

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