GENERAL INFO

Title: 000292387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O3
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: -764.178093468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3469 6.0991 0.0005 10.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7886 -92.6853 -101.7484 8.3425 0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -764.178093423 Eh
Zero-point correction 0.200559 Eh
Thermal correction to Energy 0.214241 Eh
Thermal correction to Enthalpy 0.215185 Eh
Thermal correction to Gibbs Free Energy 0.160552 Eh
Sum of electronic and zero-point Energies -763.977534 Eh
Sum of electronic and thermal Energies -763.963852 Eh
Sum of electronic and thermal Enthalpies -763.962908 Eh
Sum of electronic and thermal Free Energies -764.017542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3460 6.1003 0.0005 10.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5265 -92.9877 -101.7484 8.8199 0.0000 -0.0001

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