GENERAL INFO

Title: 000011612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7073
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: -274.726479096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0139 0.0801 -0.0271 0.0857

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4482 -47.6670 -44.2940 -0.1319 -0.3280 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -274.726457114 Eh
Zero-point correction 0.189961 Eh
Thermal correction to Energy 0.199566 Eh
Thermal correction to Enthalpy 0.200510 Eh
Thermal correction to Gibbs Free Energy 0.154779 Eh
Sum of electronic and zero-point Energies -274.536496 Eh
Sum of electronic and thermal Energies -274.526891 Eh
Sum of electronic and thermal Enthalpies -274.525947 Eh
Sum of electronic and thermal Free Energies -274.571678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 0.0754 -0.0386 0.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4394 -47.6067 -44.3731 -0.0883 -0.3187 0.4926

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