GENERAL INFO

Title: 000142265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -460.429259603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4662 -0.2001 -0.0004 5.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2222 -54.4458 -66.9139 -0.6010 0.0001 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -460.429260201 Eh
Zero-point correction 0.146478 Eh
Thermal correction to Energy 0.155371 Eh
Thermal correction to Enthalpy 0.156315 Eh
Thermal correction to Gibbs Free Energy 0.111819 Eh
Sum of electronic and zero-point Energies -460.282782 Eh
Sum of electronic and thermal Energies -460.273889 Eh
Sum of electronic and thermal Enthalpies -460.272945 Eh
Sum of electronic and thermal Free Energies -460.317441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4634 0.2641 -0.0004 5.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8825 -54.4720 -66.9138 -0.9733 -0.0001 0.0005

Report data Creative Commons License
This HTML file Creative Commons License