GENERAL INFO

Title: 000154263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -422.587748799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1084 -0.0116 -1.7672 1.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6366 -48.6879 -55.5910 0.6204 3.8366 -0.8956

JOB |

Energies

Energy Value Units
SCF Done: -422.587738199 Eh
Zero-point correction 0.152678 Eh
Thermal correction to Energy 0.163136 Eh
Thermal correction to Enthalpy 0.164080 Eh
Thermal correction to Gibbs Free Energy 0.116335 Eh
Sum of electronic and zero-point Energies -422.435060 Eh
Sum of electronic and thermal Energies -422.424602 Eh
Sum of electronic and thermal Enthalpies -422.423658 Eh
Sum of electronic and thermal Free Energies -422.471403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.0440 -1.7700 1.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1867 -48.6473 -55.1328 -0.3768 -3.7966 0.2135

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