GENERAL INFO

Title: 000229154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H30O2
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: -739.035210515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 -0.8606 0.0686 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7762 -111.3575 -106.4426 -8.0873 2.5180 0.8234

JOB |

Energies

Energy Value Units
SCF Done: -739.035128922 Eh
Zero-point correction 0.422940 Eh
Thermal correction to Energy 0.444718 Eh
Thermal correction to Enthalpy 0.445662 Eh
Thermal correction to Gibbs Free Energy 0.367658 Eh
Sum of electronic and zero-point Energies -738.612188 Eh
Sum of electronic and thermal Energies -738.590411 Eh
Sum of electronic and thermal Enthalpies -738.589467 Eh
Sum of electronic and thermal Free Energies -738.667471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1633 0.7312 0.4130 1.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3050 -110.0213 -108.2084 -6.0004 -5.4575 -2.6549

Report data Creative Commons License
This HTML file Creative Commons License