GENERAL INFO

Title: 000275163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O
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: -814.932212603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9085 0.7624 -0.9755 1.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1890 -119.9356 -120.7649 2.3166 -0.4286 1.8511

JOB |

Energies

Energy Value Units
SCF Done: -814.932122596 Eh
Zero-point correction 0.426098 Eh
Thermal correction to Energy 0.444893 Eh
Thermal correction to Enthalpy 0.445837 Eh
Thermal correction to Gibbs Free Energy 0.380143 Eh
Sum of electronic and zero-point Energies -814.506025 Eh
Sum of electronic and thermal Energies -814.487230 Eh
Sum of electronic and thermal Enthalpies -814.486286 Eh
Sum of electronic and thermal Free Energies -814.551980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9237 0.6967 -1.0099 1.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3544 -119.5527 -120.9063 2.1721 -0.5981 1.7123

Report data Creative Commons License
This HTML file Creative Commons License