GENERAL INFO

Title: 000033744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21651
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: -353.228473217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0341 0.0204 -0.0350 0.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5818 -60.4085 -57.0817 1.5560 -0.5928 0.2071

JOB |

Energies

Energy Value Units
SCF Done: -353.228549003 Eh
Zero-point correction 0.245631 Eh
Thermal correction to Energy 0.257993 Eh
Thermal correction to Enthalpy 0.258937 Eh
Thermal correction to Gibbs Free Energy 0.206325 Eh
Sum of electronic and zero-point Energies -352.982918 Eh
Sum of electronic and thermal Energies -352.970556 Eh
Sum of electronic and thermal Enthalpies -352.969612 Eh
Sum of electronic and thermal Free Energies -353.022224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0339 -0.0143 -0.0379 0.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5773 -60.2484 -57.2527 1.4275 0.8532 -0.7614

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