GENERAL INFO

Title: 000027533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18452
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: -314.000491641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0261 -0.0419 0.0850 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3408 -53.2104 -51.7351 -0.0308 0.3126 0.1814

JOB |

Energies

Energy Value Units
SCF Done: -314.000485243 Eh
Zero-point correction 0.220592 Eh
Thermal correction to Energy 0.230022 Eh
Thermal correction to Enthalpy 0.230966 Eh
Thermal correction to Gibbs Free Energy 0.186418 Eh
Sum of electronic and zero-point Energies -313.779893 Eh
Sum of electronic and thermal Energies -313.770463 Eh
Sum of electronic and thermal Enthalpies -313.769519 Eh
Sum of electronic and thermal Free Energies -313.814067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -0.0415 -0.0852 0.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3481 -53.2103 -51.7227 0.0384 0.2847 -0.1804

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