GENERAL INFO

Title: 000007738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4143
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: -460.680071070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4968 -2.5894 0.0290 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5295 -54.9894 -59.2649 -1.4308 -0.0824 -0.2516

JOB |

Energies

Energy Value Units
SCF Done: -460.680051169 Eh
Zero-point correction 0.161642 Eh
Thermal correction to Energy 0.171492 Eh
Thermal correction to Enthalpy 0.172437 Eh
Thermal correction to Gibbs Free Energy 0.125973 Eh
Sum of electronic and zero-point Energies -460.518409 Eh
Sum of electronic and thermal Energies -460.508559 Eh
Sum of electronic and thermal Enthalpies -460.507615 Eh
Sum of electronic and thermal Free Energies -460.554079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6288 -2.3926 0.5517 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3215 -55.4464 -59.1733 1.6109 -0.4618 -0.6643

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