GENERAL INFO

Title: 000298903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10O2
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: -689.060973786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3948 -0.1294 -0.9682 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7983 -79.0761 -99.4445 10.7464 -0.0723 -3.9584

JOB |

Energies

Energy Value Units
SCF Done: -689.060971029 Eh
Zero-point correction 0.198805 Eh
Thermal correction to Energy 0.210463 Eh
Thermal correction to Enthalpy 0.211407 Eh
Thermal correction to Gibbs Free Energy 0.161483 Eh
Sum of electronic and zero-point Energies -688.862166 Eh
Sum of electronic and thermal Energies -688.850508 Eh
Sum of electronic and thermal Enthalpies -688.849564 Eh
Sum of electronic and thermal Free Energies -688.899488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4006 0.1532 0.9443 3.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6386 -79.1917 -99.5201 -10.4652 -0.1819 -3.6882

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