GENERAL INFO

Title: 000069649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49789
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: -313.978358588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0090 0.0081 -0.0111 0.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9819 -54.0864 -51.6318 -0.6585 0.1450 0.7986

JOB |

Energies

Energy Value Units
SCF Done: -313.978399197 Eh
Zero-point correction 0.216991 Eh
Thermal correction to Energy 0.227812 Eh
Thermal correction to Enthalpy 0.228757 Eh
Thermal correction to Gibbs Free Energy 0.181527 Eh
Sum of electronic and zero-point Energies -313.761408 Eh
Sum of electronic and thermal Energies -313.750587 Eh
Sum of electronic and thermal Enthalpies -313.749643 Eh
Sum of electronic and thermal Free Energies -313.796872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -0.0139 -0.0015 0.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0053 -53.4573 -52.2382 -0.5980 0.4216 1.3168

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