GENERAL INFO

Title: 000014364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.379965895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1635 -0.1128 0.1429 4.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7567 -102.3430 -92.7622 -3.3506 -1.1649 0.1469

JOB |

Energies

Energy Value Units
SCF Done: -765.379982039 Eh
Zero-point correction 0.222408 Eh
Thermal correction to Energy 0.236621 Eh
Thermal correction to Enthalpy 0.237565 Eh
Thermal correction to Gibbs Free Energy 0.180013 Eh
Sum of electronic and zero-point Energies -765.157574 Eh
Sum of electronic and thermal Energies -765.143361 Eh
Sum of electronic and thermal Enthalpies -765.142417 Eh
Sum of electronic and thermal Free Energies -765.199969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1570 -0.2637 0.1391 4.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3773 -94.1359 -101.1590 0.2193 -3.8034 3.4486

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