GENERAL INFO

Title: 000039145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26460
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: -274.727479149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 -0.0107 0.0545 0.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5355 -47.8637 -44.3387 -0.6920 0.1252 -0.0428

JOB |

Energies

Energy Value Units
SCF Done: -274.727480904 Eh
Zero-point correction 0.189582 Eh
Thermal correction to Energy 0.199192 Eh
Thermal correction to Enthalpy 0.200136 Eh
Thermal correction to Gibbs Free Energy 0.155102 Eh
Sum of electronic and zero-point Energies -274.537898 Eh
Sum of electronic and thermal Energies -274.528289 Eh
Sum of electronic and thermal Enthalpies -274.527345 Eh
Sum of electronic and thermal Free Energies -274.572379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0503 0.0097 -0.0542 0.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5655 -47.8348 -44.3334 0.7610 -0.1196 -0.0513

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