GENERAL INFO

Title: 000149596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -839.337906450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4294 -3.2281 -0.0002 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9250 -87.2651 -107.0804 2.5345 -0.0003 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -839.337908417 Eh
Zero-point correction 0.205588 Eh
Thermal correction to Energy 0.220200 Eh
Thermal correction to Enthalpy 0.221145 Eh
Thermal correction to Gibbs Free Energy 0.163677 Eh
Sum of electronic and zero-point Energies -839.132320 Eh
Sum of electronic and thermal Energies -839.117708 Eh
Sum of electronic and thermal Enthalpies -839.116764 Eh
Sum of electronic and thermal Free Energies -839.174232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4591 -3.1869 -0.0002 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9900 -87.6526 -107.0805 2.7083 0.0003 -0.0012

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