GENERAL INFO

Title: 000094714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -610.759903077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7285 1.7247 0.2247 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1813 -80.1115 -77.9406 -2.7265 0.1920 -0.4425

JOB |

Energies

Energy Value Units
SCF Done: -610.759898952 Eh
Zero-point correction 0.154401 Eh
Thermal correction to Energy 0.165971 Eh
Thermal correction to Enthalpy 0.166915 Eh
Thermal correction to Gibbs Free Energy 0.114659 Eh
Sum of electronic and zero-point Energies -610.605498 Eh
Sum of electronic and thermal Energies -610.593928 Eh
Sum of electronic and thermal Enthalpies -610.592984 Eh
Sum of electronic and thermal Free Energies -610.645240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7259 1.7417 0.0084 2.4520

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7337 -80.1947 -77.8725 -2.9301 0.0076 -0.0095

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