GENERAL INFO

Title: 000012780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10552
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: -460.677971472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9107 2.0272 1.5882 2.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1257 -58.6123 -60.1143 8.0406 2.2455 -2.5837

JOB |

Energies

Energy Value Units
SCF Done: -460.677971329 Eh
Zero-point correction 0.159955 Eh
Thermal correction to Energy 0.170285 Eh
Thermal correction to Enthalpy 0.171229 Eh
Thermal correction to Gibbs Free Energy 0.122107 Eh
Sum of electronic and zero-point Energies -460.518016 Eh
Sum of electronic and thermal Energies -460.507687 Eh
Sum of electronic and thermal Enthalpies -460.506742 Eh
Sum of electronic and thermal Free Energies -460.555864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8858 2.0309 1.5975 2.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8101 -58.8027 -60.2367 7.8143 2.0626 -2.7563

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