GENERAL INFO

Title: 000015504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12387
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: -314.006132470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 -0.0342 -0.0295 0.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2564 -52.8232 -51.8437 0.2215 0.0388 0.1527

JOB |

Energies

Energy Value Units
SCF Done: -314.006128831 Eh
Zero-point correction 0.222298 Eh
Thermal correction to Energy 0.231033 Eh
Thermal correction to Enthalpy 0.231977 Eh
Thermal correction to Gibbs Free Energy 0.189280 Eh
Sum of electronic and zero-point Energies -313.783830 Eh
Sum of electronic and thermal Energies -313.775096 Eh
Sum of electronic and thermal Enthalpies -313.774152 Eh
Sum of electronic and thermal Free Energies -313.816849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0291 -0.0343 -0.0295 0.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2554 -52.8190 -51.8461 0.2198 0.0470 0.1569

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