GENERAL INFO

Title: 000014040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9601
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: -354.439790014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0860 0.0210 -0.0413 0.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9541 -61.0182 -61.4360 0.0253 0.0234 0.1466

JOB |

Energies

Energy Value Units
SCF Done: -354.439799281 Eh
Zero-point correction 0.268665 Eh
Thermal correction to Energy 0.281078 Eh
Thermal correction to Enthalpy 0.282022 Eh
Thermal correction to Gibbs Free Energy 0.231470 Eh
Sum of electronic and zero-point Energies -354.171134 Eh
Sum of electronic and thermal Energies -354.158721 Eh
Sum of electronic and thermal Enthalpies -354.157777 Eh
Sum of electronic and thermal Free Energies -354.208330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0874 0.0216 -0.0376 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9613 -60.9918 -61.4529 0.0224 0.0444 0.1077

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