GENERAL INFO

Title: 000247588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.912542391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0050 -3.7862 -1.0200 4.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6111 -117.0910 -112.5591 -8.7358 -1.3570 -5.9559

JOB |

Energies

Energy Value Units
SCF Done: -770.912551291 Eh
Zero-point correction 0.306114 Eh
Thermal correction to Energy 0.322524 Eh
Thermal correction to Enthalpy 0.323469 Eh
Thermal correction to Gibbs Free Energy 0.262314 Eh
Sum of electronic and zero-point Energies -770.606437 Eh
Sum of electronic and thermal Energies -770.590027 Eh
Sum of electronic and thermal Enthalpies -770.589083 Eh
Sum of electronic and thermal Free Energies -770.650237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 -3.7495 1.1378 4.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6939 -116.7650 -112.9500 8.8061 -1.6857 6.1104

Report data Creative Commons License
This HTML file Creative Commons License