GENERAL INFO

Title: 000298916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188483
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: -689.060580253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7655 1.2626 0.0099 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9305 -70.2458 -99.3581 3.4787 0.0899 0.4545

JOB |

Energies

Energy Value Units
SCF Done: -689.060579154 Eh
Zero-point correction 0.197671 Eh
Thermal correction to Energy 0.209389 Eh
Thermal correction to Enthalpy 0.210333 Eh
Thermal correction to Gibbs Free Energy 0.160444 Eh
Sum of electronic and zero-point Energies -688.862908 Eh
Sum of electronic and thermal Energies -688.851190 Eh
Sum of electronic and thermal Enthalpies -688.850246 Eh
Sum of electronic and thermal Free Energies -688.900135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7683 1.2609 0.0004 1.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8945 -70.3689 -99.3654 3.4316 -0.0027 0.0029

Report data Creative Commons License
This HTML file Creative Commons License