GENERAL INFO

Title: 000041976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27043
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: -353.220454720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3603 -0.2643 -0.1839 0.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3343 -60.8943 -57.9217 1.0334 -0.1298 -0.2771

JOB |

Energies

Energy Value Units
SCF Done: -353.220468282 Eh
Zero-point correction 0.245244 Eh
Thermal correction to Energy 0.257265 Eh
Thermal correction to Enthalpy 0.258210 Eh
Thermal correction to Gibbs Free Energy 0.208242 Eh
Sum of electronic and zero-point Energies -352.975224 Eh
Sum of electronic and thermal Energies -352.963203 Eh
Sum of electronic and thermal Enthalpies -352.962259 Eh
Sum of electronic and thermal Free Energies -353.012226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3601 0.2655 -0.1826 0.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3752 -60.9113 -57.9116 1.0112 0.1755 0.2179

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