GENERAL INFO

Title: 000144574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77100
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: -507.835510148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4897 -0.1132 -0.0004 0.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3555 -80.1547 -84.9029 -0.9070 0.0022 -0.0113

JOB |

Energies

Energy Value Units
SCF Done: -507.835509652 Eh
Zero-point correction 0.311386 Eh
Thermal correction to Energy 0.327009 Eh
Thermal correction to Enthalpy 0.327953 Eh
Thermal correction to Gibbs Free Energy 0.269903 Eh
Sum of electronic and zero-point Energies -507.524124 Eh
Sum of electronic and thermal Energies -507.508501 Eh
Sum of electronic and thermal Enthalpies -507.507557 Eh
Sum of electronic and thermal Free Energies -507.565606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4896 0.1135 0.0006 0.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3627 -80.1453 -84.9030 0.9243 0.0002 0.0004

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