GENERAL INFO

Title: 000061210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44981
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: -498.717410156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5563 0.6723 -0.4829 5.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5379 -57.6188 -67.1773 -0.7884 -1.4491 -3.0311

JOB |

Energies

Energy Value Units
SCF Done: -498.717418703 Eh
Zero-point correction 0.166009 Eh
Thermal correction to Energy 0.176681 Eh
Thermal correction to Enthalpy 0.177625 Eh
Thermal correction to Gibbs Free Energy 0.128881 Eh
Sum of electronic and zero-point Energies -498.551410 Eh
Sum of electronic and thermal Energies -498.540737 Eh
Sum of electronic and thermal Enthalpies -498.539793 Eh
Sum of electronic and thermal Free Energies -498.588537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5717 -0.5321 0.4807 5.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8363 -57.3509 -67.3732 1.5759 0.9983 -2.7091

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