GENERAL INFO

Title: 000270619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O
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: -660.301449595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5979 1.0614 -1.6194 4.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9320 -94.5818 -98.4037 2.1759 -5.8533 2.1088

JOB |

Energies

Energy Value Units
SCF Done: -660.301491867 Eh
Zero-point correction 0.354181 Eh
Thermal correction to Energy 0.371113 Eh
Thermal correction to Enthalpy 0.372057 Eh
Thermal correction to Gibbs Free Energy 0.310404 Eh
Sum of electronic and zero-point Energies -659.947311 Eh
Sum of electronic and thermal Energies -659.930379 Eh
Sum of electronic and thermal Enthalpies -659.929435 Eh
Sum of electronic and thermal Free Energies -659.991088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6184 0.7548 1.7302 4.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7115 -94.2125 -98.9265 -0.4692 -6.6943 -1.6038

Report data Creative Commons License
This HTML file Creative Commons License