GENERAL INFO

Title: 000085543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -698.587531543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8966 -0.0916 1.3249 2.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8710 -94.8763 -101.0859 -0.7415 -7.8299 1.3366

JOB |

Energies

Energy Value Units
SCF Done: -698.587499149 Eh
Zero-point correction 0.371088 Eh
Thermal correction to Energy 0.390901 Eh
Thermal correction to Enthalpy 0.391845 Eh
Thermal correction to Gibbs Free Energy 0.319440 Eh
Sum of electronic and zero-point Energies -698.216411 Eh
Sum of electronic and thermal Energies -698.196598 Eh
Sum of electronic and thermal Enthalpies -698.195654 Eh
Sum of electronic and thermal Free Energies -698.268059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9884 -0.3325 -1.1391 2.3156

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4524 -95.5444 -99.7718 4.3502 6.3917 -0.1841

Report data Creative Commons License
This HTML file Creative Commons License