GENERAL INFO

Title: 000214836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26O
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: -775.680888719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8056 0.7672 0.1023 1.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7676 -115.9610 -118.5347 -4.3978 -2.2068 0.1089

JOB |

Energies

Energy Value Units
SCF Done: -775.680911035 Eh
Zero-point correction 0.393210 Eh
Thermal correction to Energy 0.412653 Eh
Thermal correction to Enthalpy 0.413598 Eh
Thermal correction to Gibbs Free Energy 0.347375 Eh
Sum of electronic and zero-point Energies -775.287701 Eh
Sum of electronic and thermal Energies -775.268258 Eh
Sum of electronic and thermal Enthalpies -775.267313 Eh
Sum of electronic and thermal Free Energies -775.333536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7954 0.7898 0.1094 1.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8554 -116.0260 -118.5808 -4.3898 -2.0897 0.0012

Report data Creative Commons License
This HTML file Creative Commons License