GENERAL INFO

Title: 000015421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12445
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: -274.749550659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0538 -0.0001 0.0148 0.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5610 -46.1383 -45.6570 0.0005 -0.3691 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -274.749542625 Eh
Zero-point correction 0.192717 Eh
Thermal correction to Energy 0.200745 Eh
Thermal correction to Enthalpy 0.201689 Eh
Thermal correction to Gibbs Free Energy 0.160778 Eh
Sum of electronic and zero-point Energies -274.556826 Eh
Sum of electronic and thermal Energies -274.548798 Eh
Sum of electronic and thermal Enthalpies -274.547853 Eh
Sum of electronic and thermal Free Energies -274.588765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0534 0.0001 -0.0162 0.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5769 -46.1384 -45.6381 -0.0008 0.3458 -0.0004

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