GENERAL INFO

Title: 000182171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -917.805371338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4977 2.7081 -0.0157 5.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7164 -108.2502 -122.7560 30.2292 0.8249 0.1044

JOB |

Energies

Energy Value Units
SCF Done: -917.805370953 Eh
Zero-point correction 0.258953 Eh
Thermal correction to Energy 0.277443 Eh
Thermal correction to Enthalpy 0.278387 Eh
Thermal correction to Gibbs Free Energy 0.210125 Eh
Sum of electronic and zero-point Energies -917.546418 Eh
Sum of electronic and thermal Energies -917.527928 Eh
Sum of electronic and thermal Enthalpies -917.526984 Eh
Sum of electronic and thermal Free Energies -917.595246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4757 -2.7436 0.0616 5.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9896 -108.7344 -122.7607 30.2006 -0.0472 -0.1088

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