GENERAL INFO

Title: 000114662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 O 1
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: -575.689320083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7111 -0.7734 -1.5158 1.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5337 -74.7120 -87.5889 6.0902 10.0925 -3.7142

JOB |

Energies

Energy Value Units
SCF Done: -575.689314370 Eh
Zero-point correction 0.181812 Eh
Thermal correction to Energy 0.195709 Eh
Thermal correction to Enthalpy 0.196654 Eh
Thermal correction to Gibbs Free Energy 0.138035 Eh
Sum of electronic and zero-point Energies -575.507503 Eh
Sum of electronic and thermal Energies -575.493605 Eh
Sum of electronic and thermal Enthalpies -575.492661 Eh
Sum of electronic and thermal Free Energies -575.551279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6964 -0.6581 1.5760 1.8444

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0363 -74.2046 -87.9317 -5.2612 10.6243 2.6430

Report data Creative Commons License
This HTML file Creative Commons License