GENERAL INFO

Title: 000007907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16
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: -275.941267257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 0.1667 -0.0469 0.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9963 -47.9296 -47.5817 -0.2995 0.3950 0.0418

JOB |

Energies

Energy Value Units
SCF Done: -275.941259023 Eh
Zero-point correction 0.212905 Eh
Thermal correction to Energy 0.222711 Eh
Thermal correction to Enthalpy 0.223655 Eh
Thermal correction to Gibbs Free Energy 0.179010 Eh
Sum of electronic and zero-point Energies -275.728354 Eh
Sum of electronic and thermal Energies -275.718548 Eh
Sum of electronic and thermal Enthalpies -275.717604 Eh
Sum of electronic and thermal Free Energies -275.762249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0593 -0.1701 -0.0461 0.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0075 -47.8847 -47.6028 -0.2935 -0.4120 -0.0238

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