GENERAL INFO

Title: 000225159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H38O2
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: -934.027843757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0054 -1.2225 -2.7959 3.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2809 -132.9942 -140.1941 6.3131 10.8371 2.5756

JOB |

Energies

Energy Value Units
SCF Done: -934.027671120 Eh
Zero-point correction 0.535031 Eh
Thermal correction to Energy 0.563174 Eh
Thermal correction to Enthalpy 0.564118 Eh
Thermal correction to Gibbs Free Energy 0.474243 Eh
Sum of electronic and zero-point Energies -933.492640 Eh
Sum of electronic and thermal Energies -933.464497 Eh
Sum of electronic and thermal Enthalpies -933.463553 Eh
Sum of electronic and thermal Free Energies -933.553429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1885 1.1402 2.6917 3.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2492 -131.3267 -140.2615 -4.7269 -10.2115 3.4270

Report data Creative Commons License
This HTML file Creative Commons License