GENERAL INFO

Title: 000097014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -766.169473685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0470 0.0002 1.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1991 -95.9210 -116.0309 -0.0001 0.0004 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -766.169473682 Eh
Zero-point correction 0.220174 Eh
Thermal correction to Energy 0.232185 Eh
Thermal correction to Enthalpy 0.233129 Eh
Thermal correction to Gibbs Free Energy 0.182612 Eh
Sum of electronic and zero-point Energies -765.949300 Eh
Sum of electronic and thermal Energies -765.937289 Eh
Sum of electronic and thermal Enthalpies -765.936344 Eh
Sum of electronic and thermal Free Energies -765.986862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.0470 0.0002 1.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1991 -95.8887 -116.0309 0.0000 0.0004 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License