GENERAL INFO

Title: 000142633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 2
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: -688.976181762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0128 -0.0002 1.0001 2.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8309 -86.7419 -92.0459 0.0001 -1.1146 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -688.976183285 Eh
Zero-point correction 0.197736 Eh
Thermal correction to Energy 0.208530 Eh
Thermal correction to Enthalpy 0.209474 Eh
Thermal correction to Gibbs Free Energy 0.160584 Eh
Sum of electronic and zero-point Energies -688.778447 Eh
Sum of electronic and thermal Energies -688.767653 Eh
Sum of electronic and thermal Enthalpies -688.766709 Eh
Sum of electronic and thermal Free Energies -688.815599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0101 -0.0002 1.0056 2.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7598 -86.7419 -92.0723 -0.0001 -1.0795 -0.0019

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