GENERAL INFO

Title: 000252363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22
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: -431.753191608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 0.0039 -0.0233 0.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3545 -72.7469 -71.8429 0.0164 -0.1843 -0.0682

JOB |

Energies

Energy Value Units
SCF Done: -431.753146542 Eh
Zero-point correction 0.305053 Eh
Thermal correction to Energy 0.318021 Eh
Thermal correction to Enthalpy 0.318965 Eh
Thermal correction to Gibbs Free Energy 0.266503 Eh
Sum of electronic and zero-point Energies -431.448094 Eh
Sum of electronic and thermal Energies -431.435125 Eh
Sum of electronic and thermal Enthalpies -431.434181 Eh
Sum of electronic and thermal Free Energies -431.486644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0981 0.0014 0.0245 0.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3419 -72.7524 -71.8430 0.0023 -0.1987 -0.0104

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