GENERAL INFO

Title: 000028027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18137
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: -354.439681689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0219 -0.0364 0.0289 0.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1005 -61.1174 -61.1763 0.0055 0.1724 0.0585

JOB |

Energies

Energy Value Units
SCF Done: -354.439646633 Eh
Zero-point correction 0.268548 Eh
Thermal correction to Energy 0.281000 Eh
Thermal correction to Enthalpy 0.281944 Eh
Thermal correction to Gibbs Free Energy 0.231518 Eh
Sum of electronic and zero-point Energies -354.171098 Eh
Sum of electronic and thermal Energies -354.158647 Eh
Sum of electronic and thermal Enthalpies -354.157703 Eh
Sum of electronic and thermal Free Energies -354.208129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0266 0.0334 -0.0278 0.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1003 -61.1215 -61.1740 0.0013 -0.1798 0.0340

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