GENERAL INFO

Title: 000139875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -993.857768860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3234 -122.7313 -134.4261 -4.9484 0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -993.857771771 Eh
Zero-point correction 0.269163 Eh
Thermal correction to Energy 0.289098 Eh
Thermal correction to Enthalpy 0.290042 Eh
Thermal correction to Gibbs Free Energy 0.215983 Eh
Sum of electronic and zero-point Energies -993.588609 Eh
Sum of electronic and thermal Energies -993.568674 Eh
Sum of electronic and thermal Enthalpies -993.567729 Eh
Sum of electronic and thermal Free Energies -993.641789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0008 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3008 -122.7536 -134.4262 -4.7888 0.0003 0.0002

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