GENERAL INFO

Title: 000016662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12261
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: -354.445257577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0992 0.0160 0.0901 0.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3243 -61.0871 -60.6391 -0.4139 0.4604 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -354.445260455 Eh
Zero-point correction 0.268663 Eh
Thermal correction to Energy 0.281295 Eh
Thermal correction to Enthalpy 0.282239 Eh
Thermal correction to Gibbs Free Energy 0.229549 Eh
Sum of electronic and zero-point Energies -354.176598 Eh
Sum of electronic and thermal Energies -354.163965 Eh
Sum of electronic and thermal Enthalpies -354.163021 Eh
Sum of electronic and thermal Free Energies -354.215711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0985 -0.0186 -0.0903 0.1349

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3370 -61.0733 -60.6324 0.3928 -0.4755 0.0800

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