GENERAL INFO

Title: 000019041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13134
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: -354.446257795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0798 0.0021 0.0941 0.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9516 -61.3295 -61.1329 -0.0085 -0.3249 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -354.446280081 Eh
Zero-point correction 0.268127 Eh
Thermal correction to Energy 0.280627 Eh
Thermal correction to Enthalpy 0.281572 Eh
Thermal correction to Gibbs Free Energy 0.230196 Eh
Sum of electronic and zero-point Energies -354.178153 Eh
Sum of electronic and thermal Energies -354.165653 Eh
Sum of electronic and thermal Enthalpies -354.164708 Eh
Sum of electronic and thermal Free Energies -354.216084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0780 -0.0023 -0.0955 0.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9628 -61.3295 -61.1180 -0.0070 -0.3299 0.0024

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