GENERAL INFO

Title: 000013598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9913
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: -314.001166313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0251 -0.0059 -0.0461 0.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3242 -53.2042 -51.5896 0.1486 -0.1014 0.1247

JOB |

Energies

Energy Value Units
SCF Done: -314.001167213 Eh
Zero-point correction 0.221067 Eh
Thermal correction to Energy 0.230487 Eh
Thermal correction to Enthalpy 0.231431 Eh
Thermal correction to Gibbs Free Energy 0.186662 Eh
Sum of electronic and zero-point Energies -313.780100 Eh
Sum of electronic and thermal Energies -313.770680 Eh
Sum of electronic and thermal Enthalpies -313.769736 Eh
Sum of electronic and thermal Free Energies -313.814505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0250 0.0049 -0.0464 0.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3203 -53.2128 -51.5829 0.1528 0.0938 -0.0799

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