GENERAL INFO

Title: 000025402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17546
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: -274.730123256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0562 -0.1919 -0.1571 0.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0213 -44.4890 -47.0254 -0.4515 0.5744 0.4992

JOB |

Energies

Energy Value Units
SCF Done: -274.730100652 Eh
Zero-point correction 0.189611 Eh
Thermal correction to Energy 0.199405 Eh
Thermal correction to Enthalpy 0.200349 Eh
Thermal correction to Gibbs Free Energy 0.154695 Eh
Sum of electronic and zero-point Energies -274.540490 Eh
Sum of electronic and thermal Energies -274.530696 Eh
Sum of electronic and thermal Enthalpies -274.529752 Eh
Sum of electronic and thermal Free Energies -274.575405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0607 0.2195 0.1124 0.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9827 -44.4252 -47.1420 0.3274 -0.6285 -0.0690

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