GENERAL INFO

Title: 000078097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53371
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: -839.247359943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 5.1451 -0.0076 5.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8865 -100.2179 -100.6448 0.0233 16.3683 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -839.247328656 Eh
Zero-point correction 0.199719 Eh
Thermal correction to Energy 0.216387 Eh
Thermal correction to Enthalpy 0.217331 Eh
Thermal correction to Gibbs Free Energy 0.154087 Eh
Sum of electronic and zero-point Energies -839.047610 Eh
Sum of electronic and thermal Energies -839.030942 Eh
Sum of electronic and thermal Enthalpies -839.029998 Eh
Sum of electronic and thermal Free Energies -839.093241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 5.1446 -0.0046 5.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8279 -102.2452 -98.7034 0.0097 11.8048 0.0029

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