GENERAL INFO

Title: 000077309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -764.191850057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2946 -1.8696 -0.0006 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5564 -103.2693 -101.7078 10.9236 -0.0011 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -764.191850950 Eh
Zero-point correction 0.202103 Eh
Thermal correction to Energy 0.215371 Eh
Thermal correction to Enthalpy 0.216315 Eh
Thermal correction to Gibbs Free Energy 0.162318 Eh
Sum of electronic and zero-point Energies -763.989748 Eh
Sum of electronic and thermal Energies -763.976480 Eh
Sum of electronic and thermal Enthalpies -763.975536 Eh
Sum of electronic and thermal Free Energies -764.029533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3019 -1.8606 0.0006 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1388 -103.1247 -101.7078 -11.2519 -0.0007 0.0025

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