GENERAL INFO

Title: 000138834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -469.743553836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1537 -0.0033 -0.0054 0.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3700 -76.7848 -76.3637 3.2922 -0.0673 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -469.743555873 Eh
Zero-point correction 0.306850 Eh
Thermal correction to Energy 0.323249 Eh
Thermal correction to Enthalpy 0.324193 Eh
Thermal correction to Gibbs Free Energy 0.260308 Eh
Sum of electronic and zero-point Energies -469.436706 Eh
Sum of electronic and thermal Energies -469.420307 Eh
Sum of electronic and thermal Enthalpies -469.419363 Eh
Sum of electronic and thermal Free Energies -469.483248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1538 -0.0028 0.0055 0.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4330 -76.7695 -76.3636 -3.3029 -0.0006 0.0017

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