GENERAL INFO

Title: 000156437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -992.723567012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3901 6.0297 1.5990 7.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3991 -131.5505 -120.7955 -0.5829 -0.4657 6.5977

JOB |

Energies

Energy Value Units
SCF Done: -992.723531823 Eh
Zero-point correction 0.251037 Eh
Thermal correction to Energy 0.268396 Eh
Thermal correction to Enthalpy 0.269340 Eh
Thermal correction to Gibbs Free Energy 0.205080 Eh
Sum of electronic and zero-point Energies -992.472494 Eh
Sum of electronic and thermal Energies -992.455136 Eh
Sum of electronic and thermal Enthalpies -992.454191 Eh
Sum of electronic and thermal Free Energies -992.518452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7891 -5.9827 -0.5026 7.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0840 -126.1529 -126.4192 0.5754 1.4465 -8.5614

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