GENERAL INFO

Title: 000273704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170404
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: -689.040798629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2718 -0.0007 -0.9852 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5410 -81.1020 -97.7514 0.0026 3.3453 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -689.040798795 Eh
Zero-point correction 0.198631 Eh
Thermal correction to Energy 0.210365 Eh
Thermal correction to Enthalpy 0.211310 Eh
Thermal correction to Gibbs Free Energy 0.160482 Eh
Sum of electronic and zero-point Energies -688.842168 Eh
Sum of electronic and thermal Energies -688.830433 Eh
Sum of electronic and thermal Enthalpies -688.829489 Eh
Sum of electronic and thermal Free Energies -688.880317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2679 -0.0003 0.9902 1.6088

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2351 -81.1019 -97.8052 -0.0014 3.2022 0.0020

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