GENERAL INFO

Title: 000138358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14
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: -274.720388676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0773 -0.0084 -0.1075 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2665 -46.4147 -44.8476 -0.0518 -0.0530 0.1901

JOB |

Energies

Energy Value Units
SCF Done: -274.720391732 Eh
Zero-point correction 0.192196 Eh
Thermal correction to Energy 0.200531 Eh
Thermal correction to Enthalpy 0.201475 Eh
Thermal correction to Gibbs Free Energy 0.159195 Eh
Sum of electronic and zero-point Energies -274.528195 Eh
Sum of electronic and thermal Energies -274.519861 Eh
Sum of electronic and thermal Enthalpies -274.518917 Eh
Sum of electronic and thermal Free Energies -274.561197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0761 0.0027 -0.1087 0.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2745 -46.4305 -44.8311 -0.0510 0.0892 -0.1049

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