GENERAL INFO

Title: 000086540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28
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: -511.447020350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0690 0.0793 0.1550 0.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4092 -87.1185 -87.0665 0.1062 -0.4009 0.4191

JOB |

Energies

Energy Value Units
SCF Done: -511.447018839 Eh
Zero-point correction 0.380715 Eh
Thermal correction to Energy 0.398737 Eh
Thermal correction to Enthalpy 0.399682 Eh
Thermal correction to Gibbs Free Energy 0.333114 Eh
Sum of electronic and zero-point Energies -511.066304 Eh
Sum of electronic and thermal Energies -511.048281 Eh
Sum of electronic and thermal Enthalpies -511.047337 Eh
Sum of electronic and thermal Free Energies -511.113905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0692 -0.0761 -0.1564 0.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4190 -87.1211 -87.0422 -0.0898 0.3993 0.4168

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