GENERAL INFO

Title: 000089539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57987
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: -422.635535963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8495 -1.7776 -0.4012 6.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2098 -45.8834 -53.3287 -1.4368 -0.2617 -0.7606

JOB |

Energies

Energy Value Units
SCF Done: -422.635519100 Eh
Zero-point correction 0.154220 Eh
Thermal correction to Energy 0.163914 Eh
Thermal correction to Enthalpy 0.164858 Eh
Thermal correction to Gibbs Free Energy 0.119376 Eh
Sum of electronic and zero-point Energies -422.481299 Eh
Sum of electronic and thermal Energies -422.471605 Eh
Sum of electronic and thermal Enthalpies -422.470661 Eh
Sum of electronic and thermal Free Energies -422.516143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7804 1.9493 0.5700 6.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8107 -46.0955 -53.3629 2.3082 0.6628 -0.8223

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