GENERAL INFO

Title: 000085666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -584.182700526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8269 1.8751 0.2875 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3655 -92.2467 -88.5120 -7.9044 -0.6481 -3.3133

JOB |

Energies

Energy Value Units
SCF Done: -584.182712942 Eh
Zero-point correction 0.342304 Eh
Thermal correction to Energy 0.358568 Eh
Thermal correction to Enthalpy 0.359513 Eh
Thermal correction to Gibbs Free Energy 0.299006 Eh
Sum of electronic and zero-point Energies -583.840408 Eh
Sum of electronic and thermal Energies -583.824144 Eh
Sum of electronic and thermal Enthalpies -583.823200 Eh
Sum of electronic and thermal Free Energies -583.883707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7777 -1.9032 -0.3921 2.6337

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0253 -92.3202 -88.7861 7.8801 0.9120 -3.5320

Report data Creative Commons License
This HTML file Creative Commons License