GENERAL INFO

Title: 000017326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11796
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: -274.750784480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0016 0.1712 0.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0812 -46.2326 -45.0807 0.0024 -0.0034 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -274.750786707 Eh
Zero-point correction 0.193010 Eh
Thermal correction to Energy 0.201086 Eh
Thermal correction to Enthalpy 0.202030 Eh
Thermal correction to Gibbs Free Energy 0.160424 Eh
Sum of electronic and zero-point Energies -274.557777 Eh
Sum of electronic and thermal Energies -274.549700 Eh
Sum of electronic and thermal Enthalpies -274.548756 Eh
Sum of electronic and thermal Free Energies -274.590363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0007 -0.1713 0.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0812 -46.2328 -45.0736 -0.0025 0.0032 0.0246

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