GENERAL INFO

Title: 000223473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131787
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: -689.063860936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4849 -2.9541 -0.0807 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9558 -94.5302 -96.3771 -0.0506 -0.0913 0.0468

JOB |

Energies

Energy Value Units
SCF Done: -689.063856142 Eh
Zero-point correction 0.197829 Eh
Thermal correction to Energy 0.210214 Eh
Thermal correction to Enthalpy 0.211158 Eh
Thermal correction to Gibbs Free Energy 0.158921 Eh
Sum of electronic and zero-point Energies -688.866027 Eh
Sum of electronic and thermal Energies -688.853642 Eh
Sum of electronic and thermal Enthalpies -688.852698 Eh
Sum of electronic and thermal Free Energies -688.904935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4449 -2.9615 -0.0008 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0142 -94.4257 -96.3784 0.2729 -0.0024 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License