GENERAL INFO

Title: 000238823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O3
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: -965.162494352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6127 -0.2252 1.5074 2.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0024 -130.1390 -135.8158 -0.8121 -6.2905 6.3919

JOB |

Energies

Energy Value Units
SCF Done: -965.162480673 Eh
Zero-point correction 0.428449 Eh
Thermal correction to Energy 0.451777 Eh
Thermal correction to Enthalpy 0.452721 Eh
Thermal correction to Gibbs Free Energy 0.371069 Eh
Sum of electronic and zero-point Energies -964.734032 Eh
Sum of electronic and thermal Energies -964.710704 Eh
Sum of electronic and thermal Enthalpies -964.709760 Eh
Sum of electronic and thermal Free Energies -964.791412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6909 -0.0028 -1.4369 2.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7422 -128.2541 -138.5620 1.5930 -4.4193 -4.7388

Report data Creative Commons License
This HTML file Creative Commons License