GENERAL INFO

Title: 000226950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.807407065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9682 0.5603 -1.6827 2.0206

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8423 -101.6314 -106.4041 1.6994 -6.3528 3.1752

JOB |

Energies

Energy Value Units
SCF Done: -699.807409836 Eh
Zero-point correction 0.394518 Eh
Thermal correction to Energy 0.415720 Eh
Thermal correction to Enthalpy 0.416664 Eh
Thermal correction to Gibbs Free Energy 0.341671 Eh
Sum of electronic and zero-point Energies -699.412892 Eh
Sum of electronic and thermal Energies -699.391690 Eh
Sum of electronic and thermal Enthalpies -699.390745 Eh
Sum of electronic and thermal Free Energies -699.465739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 0.5397 -1.6951 2.0205

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8560 -101.6008 -106.5529 1.5812 -6.3953 3.2433

Report data Creative Commons License
This HTML file Creative Commons License