GENERAL INFO

Title: 000012721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10602
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: -274.727708475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0203 0.0321 -0.0013 0.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1953 -44.9091 -47.7849 -0.2036 -0.0034 0.0229

JOB |

Energies

Energy Value Units
SCF Done: -274.727708039 Eh
Zero-point correction 0.188889 Eh
Thermal correction to Energy 0.198359 Eh
Thermal correction to Enthalpy 0.199303 Eh
Thermal correction to Gibbs Free Energy 0.155787 Eh
Sum of electronic and zero-point Energies -274.538819 Eh
Sum of electronic and thermal Energies -274.529349 Eh
Sum of electronic and thermal Enthalpies -274.528405 Eh
Sum of electronic and thermal Free Energies -274.571921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 0.0320 0.0015 0.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1922 -44.9109 -47.7851 0.2015 0.0015 0.0002

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