GENERAL INFO

Title: 000015507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.257660470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1253 -0.0677 0.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1298 -59.8903 -58.4410 0.0000 0.0000 0.0658

JOB |

Energies

Energy Value Units
SCF Done: -353.257660338 Eh
Zero-point correction 0.249123 Eh
Thermal correction to Energy 0.259447 Eh
Thermal correction to Enthalpy 0.260391 Eh
Thermal correction to Gibbs Free Energy 0.214594 Eh
Sum of electronic and zero-point Energies -353.008537 Eh
Sum of electronic and thermal Energies -352.998214 Eh
Sum of electronic and thermal Enthalpies -352.997269 Eh
Sum of electronic and thermal Free Energies -353.043066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1252 -0.0678 0.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1298 -59.8816 -58.4400 0.0001 0.0000 -0.0683

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