GENERAL INFO

Title: 000150125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -498.642764187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5228 0.0004 -0.5984 2.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8757 -59.1644 -69.2081 0.0014 7.4213 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -498.642772597 Eh
Zero-point correction 0.168213 Eh
Thermal correction to Energy 0.176826 Eh
Thermal correction to Enthalpy 0.177770 Eh
Thermal correction to Gibbs Free Energy 0.135220 Eh
Sum of electronic and zero-point Energies -498.474560 Eh
Sum of electronic and thermal Energies -498.465946 Eh
Sum of electronic and thermal Enthalpies -498.465002 Eh
Sum of electronic and thermal Free Energies -498.507552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5406 0.0000 -0.5180 2.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7192 -59.1642 -69.7172 0.0000 7.0312 0.0000

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