GENERAL INFO

Title: 000011611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7074
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: -274.726733144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 0.0261 -0.0340 0.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7886 -47.2893 -44.2818 -1.3054 0.5693 0.4577

JOB |

Energies

Energy Value Units
SCF Done: -274.726723118 Eh
Zero-point correction 0.189808 Eh
Thermal correction to Energy 0.199438 Eh
Thermal correction to Enthalpy 0.200383 Eh
Thermal correction to Gibbs Free Energy 0.154911 Eh
Sum of electronic and zero-point Energies -274.536915 Eh
Sum of electronic and thermal Energies -274.527285 Eh
Sum of electronic and thermal Enthalpies -274.526341 Eh
Sum of electronic and thermal Free Energies -274.571812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0227 -0.0189 -0.0384 0.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7855 -46.9973 -44.5816 -1.1614 -0.8180 -1.0120

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