GENERAL INFO

Title: 000015656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11275
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: -274.750410008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0266 -0.0004 0.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0771 -46.3267 -45.0194 -0.0003 0.4841 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -274.750412896 Eh
Zero-point correction 0.193061 Eh
Thermal correction to Energy 0.201037 Eh
Thermal correction to Enthalpy 0.201981 Eh
Thermal correction to Gibbs Free Energy 0.160523 Eh
Sum of electronic and zero-point Energies -274.557352 Eh
Sum of electronic and thermal Energies -274.549376 Eh
Sum of electronic and thermal Enthalpies -274.548432 Eh
Sum of electronic and thermal Free Energies -274.589890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0266 0.0004 0.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0884 -46.3258 -45.0082 0.0003 -0.4595 0.0013

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