GENERAL INFO

Title: 000011363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -497.553870698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 0.5405 -0.9299 2.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9784 -65.8017 -65.7513 -0.2207 -4.6436 -2.6619

JOB |

Energies

Energy Value Units
SCF Done: -497.553876607 Eh
Zero-point correction 0.143834 Eh
Thermal correction to Energy 0.153954 Eh
Thermal correction to Enthalpy 0.154899 Eh
Thermal correction to Gibbs Free Energy 0.106782 Eh
Sum of electronic and zero-point Energies -497.410042 Eh
Sum of electronic and thermal Energies -497.399922 Eh
Sum of electronic and thermal Enthalpies -497.398978 Eh
Sum of electronic and thermal Free Energies -497.447095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7471 -0.2449 1.3335 2.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9129 -67.3255 -65.9009 0.9319 2.6390 -2.2270

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