GENERAL INFO

Title: 000012392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 O 1
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: -625.829713847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3326 0.0000 1.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9835 -98.7763 -96.3160 0.0000 -0.0075 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -625.829713881 Eh
Zero-point correction 0.412657 Eh
Thermal correction to Energy 0.433589 Eh
Thermal correction to Enthalpy 0.434534 Eh
Thermal correction to Gibbs Free Energy 0.359627 Eh
Sum of electronic and zero-point Energies -625.417057 Eh
Sum of electronic and thermal Energies -625.396124 Eh
Sum of electronic and thermal Enthalpies -625.395180 Eh
Sum of electronic and thermal Free Energies -625.470087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3326 0.0000 1.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9835 -98.8178 -96.3160 0.0000 -0.0071 0.0000

Report data Creative Commons License
This HTML file Creative Commons License