GENERAL INFO

Title: 000013159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10240
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: -274.728817755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 -0.1629 -0.0571 0.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9117 -44.9311 -46.7420 -0.7672 1.0488 0.9953

JOB |

Energies

Energy Value Units
SCF Done: -274.728821834 Eh
Zero-point correction 0.190032 Eh
Thermal correction to Energy 0.199652 Eh
Thermal correction to Enthalpy 0.200596 Eh
Thermal correction to Gibbs Free Energy 0.155507 Eh
Sum of electronic and zero-point Energies -274.538790 Eh
Sum of electronic and thermal Energies -274.529170 Eh
Sum of electronic and thermal Enthalpies -274.528226 Eh
Sum of electronic and thermal Free Energies -274.573314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 0.1715 0.0517 0.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6984 -45.0946 -46.8009 0.7110 -0.9247 1.0803

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