GENERAL INFO

Title: 000018313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20
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: -354.442776777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0704 -0.0842 0.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7783 -60.6832 -60.8824 0.0940 0.0915 -0.2213

JOB |

Energies

Energy Value Units
SCF Done: -354.442781078 Eh
Zero-point correction 0.269087 Eh
Thermal correction to Energy 0.281518 Eh
Thermal correction to Enthalpy 0.282462 Eh
Thermal correction to Gibbs Free Energy 0.231605 Eh
Sum of electronic and zero-point Energies -354.173694 Eh
Sum of electronic and thermal Energies -354.161263 Eh
Sum of electronic and thermal Enthalpies -354.160319 Eh
Sum of electronic and thermal Free Energies -354.211176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0697 -0.0847 0.1097

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7839 -60.6722 -60.8863 0.0509 0.1015 -0.2153

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