GENERAL INFO

Title: 000137441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20
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: -506.669147596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 -0.2896 -0.0428 0.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5045 -79.7954 -76.9659 4.0857 0.5384 -0.8691

JOB |

Energies

Energy Value Units
SCF Done: -506.669149188 Eh
Zero-point correction 0.293095 Eh
Thermal correction to Energy 0.307560 Eh
Thermal correction to Enthalpy 0.308504 Eh
Thermal correction to Gibbs Free Energy 0.250429 Eh
Sum of electronic and zero-point Energies -506.376054 Eh
Sum of electronic and thermal Energies -506.361589 Eh
Sum of electronic and thermal Enthalpies -506.360645 Eh
Sum of electronic and thermal Free Energies -506.418720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2143 0.3015 0.0342 0.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8939 -79.6178 -76.8472 -3.9315 0.3543 -0.2942

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