GENERAL INFO

Title: 000095546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60905
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: -765.390955260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8850 -2.1071 -1.1502 2.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7104 -94.1575 -98.0107 -8.4951 -7.5179 8.8359

JOB |

Energies

Energy Value Units
SCF Done: -765.390966065 Eh
Zero-point correction 0.223228 Eh
Thermal correction to Energy 0.237817 Eh
Thermal correction to Enthalpy 0.238761 Eh
Thermal correction to Gibbs Free Energy 0.179871 Eh
Sum of electronic and zero-point Energies -765.167738 Eh
Sum of electronic and thermal Energies -765.153149 Eh
Sum of electronic and thermal Enthalpies -765.152205 Eh
Sum of electronic and thermal Free Energies -765.211095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8553 2.4042 0.1882 2.5587

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1602 -87.5488 -104.9986 -11.0017 1.5114 -1.6469

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