GENERAL INFO

Title: 000123522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91263
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: -353.253155676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0212 0.0187 0.0223 0.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9376 -59.6934 -59.2756 0.2516 -0.0598 0.0919

JOB |

Energies

Energy Value Units
SCF Done: -353.253196224 Eh
Zero-point correction 0.247526 Eh
Thermal correction to Energy 0.258154 Eh
Thermal correction to Enthalpy 0.259098 Eh
Thermal correction to Gibbs Free Energy 0.212368 Eh
Sum of electronic and zero-point Energies -353.005671 Eh
Sum of electronic and thermal Energies -352.995043 Eh
Sum of electronic and thermal Enthalpies -352.994098 Eh
Sum of electronic and thermal Free Energies -353.040828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0218 -0.0166 0.0240 0.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9400 -59.7026 -59.2624 0.2543 0.0412 -0.0571

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