GENERAL INFO

Title: 000091150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22
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: -507.794951755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4119 -0.0854 0.4357 0.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3282 -82.9282 -79.7463 1.5162 0.9162 -2.4794

JOB |

Energies

Energy Value Units
SCF Done: -507.794950861 Eh
Zero-point correction 0.310264 Eh
Thermal correction to Energy 0.327332 Eh
Thermal correction to Enthalpy 0.328276 Eh
Thermal correction to Gibbs Free Energy 0.262857 Eh
Sum of electronic and zero-point Energies -507.484687 Eh
Sum of electronic and thermal Energies -507.467619 Eh
Sum of electronic and thermal Enthalpies -507.466675 Eh
Sum of electronic and thermal Free Energies -507.532094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4197 -0.1115 0.4215 0.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3776 -82.6179 -80.0287 1.5194 0.9405 -2.6184

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