GENERAL INFO

Title: 000274951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169594
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: -764.215442194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7249 0.5768 -0.3607 2.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4823 -96.6811 -97.7827 -10.8225 1.9002 -0.8166

JOB |

Energies

Energy Value Units
SCF Done: -764.215436702 Eh
Zero-point correction 0.202269 Eh
Thermal correction to Energy 0.215660 Eh
Thermal correction to Enthalpy 0.216604 Eh
Thermal correction to Gibbs Free Energy 0.161992 Eh
Sum of electronic and zero-point Energies -764.013168 Eh
Sum of electronic and thermal Energies -763.999777 Eh
Sum of electronic and thermal Enthalpies -763.998833 Eh
Sum of electronic and thermal Free Energies -764.053445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7251 -0.5961 0.3239 2.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9286 -96.4762 -97.8491 11.2122 -1.4705 -0.7713

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