GENERAL INFO

Title: 000248414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34O2
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: -931.721821189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2265 0.2551 -0.3346 0.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9665 -136.6005 -131.8171 -16.4580 8.3188 -1.2176

JOB |

Energies

Energy Value Units
SCF Done: -931.721819721 Eh
Zero-point correction 0.503259 Eh
Thermal correction to Energy 0.525047 Eh
Thermal correction to Enthalpy 0.525991 Eh
Thermal correction to Gibbs Free Energy 0.455196 Eh
Sum of electronic and zero-point Energies -931.218560 Eh
Sum of electronic and thermal Energies -931.196773 Eh
Sum of electronic and thermal Enthalpies -931.195829 Eh
Sum of electronic and thermal Free Energies -931.266624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2277 -0.2663 -0.3246 0.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8296 -136.6171 -131.9323 -16.8359 -7.7402 1.3468

Report data Creative Commons License
This HTML file Creative Commons License