GENERAL INFO

Title: 000140591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72589
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: -313.977793395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4134 -0.4682 0.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8774 -51.8577 -51.4655 -0.0004 0.0002 -1.1237

JOB |

Energies

Energy Value Units
SCF Done: -313.977797712 Eh
Zero-point correction 0.217862 Eh
Thermal correction to Energy 0.228630 Eh
Thermal correction to Enthalpy 0.229574 Eh
Thermal correction to Gibbs Free Energy 0.181865 Eh
Sum of electronic and zero-point Energies -313.759936 Eh
Sum of electronic and thermal Energies -313.749167 Eh
Sum of electronic and thermal Enthalpies -313.748223 Eh
Sum of electronic and thermal Free Energies -313.795933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4159 0.4659 0.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8774 -51.8976 -51.4624 0.0000 0.0001 1.1410

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