GENERAL INFO

Title: 000011794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26
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: -624.430095114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2590 -0.1129 0.2826

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4490 -96.1666 -104.4170 -0.0001 -0.0001 1.3109

JOB |

Energies

Energy Value Units
SCF Done: -624.430081457 Eh
Zero-point correction 0.376614 Eh
Thermal correction to Energy 0.395513 Eh
Thermal correction to Enthalpy 0.396457 Eh
Thermal correction to Gibbs Free Energy 0.330880 Eh
Sum of electronic and zero-point Energies -624.053467 Eh
Sum of electronic and thermal Energies -624.034569 Eh
Sum of electronic and thermal Enthalpies -624.033624 Eh
Sum of electronic and thermal Free Energies -624.099202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2575 0.1168 0.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4495 -96.2268 -104.3805 0.0001 0.0000 -1.4250

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