GENERAL INFO

Title: 000095889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.781316472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7117 -0.7023 1.3731 2.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2811 -104.9622 -101.2184 -2.5362 0.7974 0.9460

JOB |

Energies

Energy Value Units
SCF Done: -699.781256125 Eh
Zero-point correction 0.396043 Eh
Thermal correction to Energy 0.415829 Eh
Thermal correction to Enthalpy 0.416773 Eh
Thermal correction to Gibbs Free Energy 0.346253 Eh
Sum of electronic and zero-point Energies -699.385213 Eh
Sum of electronic and thermal Energies -699.365427 Eh
Sum of electronic and thermal Enthalpies -699.364483 Eh
Sum of electronic and thermal Free Energies -699.435003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7072 -0.8822 -1.2708 2.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2283 -105.1423 -101.0086 2.6566 0.5108 -0.4178

Report data Creative Commons License
This HTML file Creative Commons License