GENERAL INFO

Title: 000068445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 4
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: -838.164132754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9496 -0.0004 2.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5638 -101.4734 -105.2502 0.0001 -0.0001 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -838.164132756 Eh
Zero-point correction 0.183704 Eh
Thermal correction to Energy 0.197443 Eh
Thermal correction to Enthalpy 0.198387 Eh
Thermal correction to Gibbs Free Energy 0.143503 Eh
Sum of electronic and zero-point Energies -837.980428 Eh
Sum of electronic and thermal Energies -837.966690 Eh
Sum of electronic and thermal Enthalpies -837.965746 Eh
Sum of electronic and thermal Free Energies -838.020629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.9496 -0.0004 2.9496

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5638 -101.7026 -105.2502 0.0002 -0.0001 -0.0025

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