GENERAL INFO

Title: 000016069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -688.053074775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 1.2626 -0.0108 1.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0380 -88.9635 -86.7610 0.0342 14.5430 -0.0357

JOB |

Energies

Energy Value Units
SCF Done: -688.053068018 Eh
Zero-point correction 0.188011 Eh
Thermal correction to Energy 0.200876 Eh
Thermal correction to Enthalpy 0.201820 Eh
Thermal correction to Gibbs Free Energy 0.147517 Eh
Sum of electronic and zero-point Energies -687.865057 Eh
Sum of electronic and thermal Energies -687.852192 Eh
Sum of electronic and thermal Enthalpies -687.851248 Eh
Sum of electronic and thermal Free Energies -687.905551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 1.2626 -0.0136 1.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6732 -88.8559 -87.1255 0.0628 14.2505 -0.0356

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