GENERAL INFO

Title: 000041123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18
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: -353.251374506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 -0.0163 -0.0346 0.0407

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7654 -59.6640 -58.7823 0.1276 -0.0886 0.2499

JOB |

Energies

Energy Value Units
SCF Done: -353.251373058 Eh
Zero-point correction 0.248345 Eh
Thermal correction to Energy 0.259080 Eh
Thermal correction to Enthalpy 0.260024 Eh
Thermal correction to Gibbs Free Energy 0.213122 Eh
Sum of electronic and zero-point Energies -353.003028 Eh
Sum of electronic and thermal Energies -352.992293 Eh
Sum of electronic and thermal Enthalpies -352.991349 Eh
Sum of electronic and thermal Free Energies -353.038252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0137 0.0147 -0.0353 0.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7565 -59.6859 -58.7674 0.1300 0.0903 -0.2237

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