GENERAL INFO

Title: 000013197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10211
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: -274.750797579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0445 0.0000 -0.0005 0.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7379 -46.6100 -44.9696 0.0007 -0.0021 -0.3356

JOB |

Energies

Energy Value Units
SCF Done: -274.750789882 Eh
Zero-point correction 0.193012 Eh
Thermal correction to Energy 0.201112 Eh
Thermal correction to Enthalpy 0.202056 Eh
Thermal correction to Gibbs Free Energy 0.160568 Eh
Sum of electronic and zero-point Energies -274.557777 Eh
Sum of electronic and thermal Energies -274.549678 Eh
Sum of electronic and thermal Enthalpies -274.548734 Eh
Sum of electronic and thermal Free Energies -274.590222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0444 0.0000 -0.0005 0.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7351 -46.6203 -44.9592 0.0006 0.0019 0.3090

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