GENERAL INFO

Title: 000023528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16007
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: -313.982037303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 -0.0483 -0.0816 0.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7403 -51.0504 -53.4533 -0.6399 -0.5140 0.0100

JOB |

Energies

Energy Value Units
SCF Done: -313.982034830 Eh
Zero-point correction 0.217038 Eh
Thermal correction to Energy 0.228396 Eh
Thermal correction to Enthalpy 0.229340 Eh
Thermal correction to Gibbs Free Energy 0.179993 Eh
Sum of electronic and zero-point Energies -313.764997 Eh
Sum of electronic and thermal Energies -313.753639 Eh
Sum of electronic and thermal Enthalpies -313.752694 Eh
Sum of electronic and thermal Free Energies -313.802042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -0.0503 0.0804 0.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7363 -51.0437 -53.4656 0.6475 -0.4820 0.0487

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