GENERAL INFO

Title: 000014020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9606
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: -354.441513969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0003 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1968 -61.1972 -60.7474 0.0000 0.0008 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -354.441510857 Eh
Zero-point correction 0.270037 Eh
Thermal correction to Energy 0.281961 Eh
Thermal correction to Enthalpy 0.282906 Eh
Thermal correction to Gibbs Free Energy 0.233873 Eh
Sum of electronic and zero-point Energies -354.171473 Eh
Sum of electronic and thermal Energies -354.159550 Eh
Sum of electronic and thermal Enthalpies -354.158605 Eh
Sum of electronic and thermal Free Energies -354.207638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0000 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1972 -61.1969 -60.7474 0.0000 0.0000 0.0005

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