GENERAL INFO

Title: 000136051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -690.000126920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8028 -1.4999 0.0000 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7241 -86.1830 -105.2614 1.7606 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -690.000127401 Eh
Zero-point correction 0.206495 Eh
Thermal correction to Energy 0.218115 Eh
Thermal correction to Enthalpy 0.219059 Eh
Thermal correction to Gibbs Free Energy 0.168879 Eh
Sum of electronic and zero-point Energies -689.793633 Eh
Sum of electronic and thermal Energies -689.782012 Eh
Sum of electronic and thermal Enthalpies -689.781068 Eh
Sum of electronic and thermal Free Energies -689.831248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8055 1.4966 0.0000 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7728 -86.2081 -105.2614 1.7166 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License