GENERAL INFO

Title: 000185689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 1
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: -660.288046230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0586 -1.1279 -1.7135 2.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9000 -96.2783 -99.1909 -5.9097 -4.6531 -4.9002

JOB |

Energies

Energy Value Units
SCF Done: -660.288059688 Eh
Zero-point correction 0.352453 Eh
Thermal correction to Energy 0.369538 Eh
Thermal correction to Enthalpy 0.370482 Eh
Thermal correction to Gibbs Free Energy 0.309836 Eh
Sum of electronic and zero-point Energies -659.935607 Eh
Sum of electronic and thermal Energies -659.918521 Eh
Sum of electronic and thermal Enthalpies -659.917577 Eh
Sum of electronic and thermal Free Energies -659.978224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.0679 -1.7527 2.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2283 -95.9255 -99.3269 -5.7688 -4.5830 -4.6276

Report data Creative Commons License
This HTML file Creative Commons License