GENERAL INFO

Title: 000094111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2
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: -739.013344529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3684 0.1957 -0.2606 0.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7895 -108.3308 -107.5420 4.2721 0.1653 -2.3590

JOB |

Energies

Energy Value Units
SCF Done: -739.013439749 Eh
Zero-point correction 0.427424 Eh
Thermal correction to Energy 0.447134 Eh
Thermal correction to Enthalpy 0.448078 Eh
Thermal correction to Gibbs Free Energy 0.376748 Eh
Sum of electronic and zero-point Energies -738.586015 Eh
Sum of electronic and thermal Energies -738.566306 Eh
Sum of electronic and thermal Enthalpies -738.565361 Eh
Sum of electronic and thermal Free Energies -738.636692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3509 0.2577 0.2299 0.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2926 -108.0085 -108.3231 -4.0038 0.7865 2.3520

Report data Creative Commons License
This HTML file Creative Commons License