GENERAL INFO

Title: 000011968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 3
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: -572.711990425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2381 0.6739 0.0561 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1606 -63.8114 -73.5997 10.2818 0.1403 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -572.711997807 Eh
Zero-point correction 0.148801 Eh
Thermal correction to Energy 0.159610 Eh
Thermal correction to Enthalpy 0.160555 Eh
Thermal correction to Gibbs Free Energy 0.111378 Eh
Sum of electronic and zero-point Energies -572.563197 Eh
Sum of electronic and thermal Energies -572.552387 Eh
Sum of electronic and thermal Enthalpies -572.551443 Eh
Sum of electronic and thermal Free Energies -572.600620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2308 -0.7209 0.0108 4.2918

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2166 -64.0025 -73.5960 10.0345 0.0154 0.0427

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