GENERAL INFO

Title: 000161655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -916.673706268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6975 -4.1072 0.6797 4.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7838 -120.9403 -112.8487 -6.1479 -0.9407 1.0927

JOB |

Energies

Energy Value Units
SCF Done: -916.673720583 Eh
Zero-point correction 0.239490 Eh
Thermal correction to Energy 0.255162 Eh
Thermal correction to Enthalpy 0.256106 Eh
Thermal correction to Gibbs Free Energy 0.196011 Eh
Sum of electronic and zero-point Energies -916.434231 Eh
Sum of electronic and thermal Energies -916.418559 Eh
Sum of electronic and thermal Enthalpies -916.417615 Eh
Sum of electronic and thermal Free Energies -916.477710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7364 4.1561 0.0482 4.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6038 -120.5934 -112.7658 5.4627 1.7057 -0.4935

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