GENERAL INFO

Title: 000138980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -313.980578425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 0.0749 -0.1960 0.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1563 -51.9279 -53.0431 -0.4004 0.3155 -1.4517

JOB |

Energies

Energy Value Units
SCF Done: -313.980597109 Eh
Zero-point correction 0.217793 Eh
Thermal correction to Energy 0.228872 Eh
Thermal correction to Enthalpy 0.229816 Eh
Thermal correction to Gibbs Free Energy 0.180252 Eh
Sum of electronic and zero-point Energies -313.762804 Eh
Sum of electronic and thermal Energies -313.751725 Eh
Sum of electronic and thermal Enthalpies -313.750781 Eh
Sum of electronic and thermal Free Energies -313.800345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1387 0.1005 0.1773 0.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0989 -51.5336 -53.5044 0.4666 0.2281 1.1727

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