GENERAL INFO

Title: 000020136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15059
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: -506.662403797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4091 -0.0173 -0.0857 0.4184

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8661 -85.5402 -76.8211 0.1336 -0.2337 0.5034

JOB |

Energies

Energy Value Units
SCF Done: -506.662377259 Eh
Zero-point correction 0.293375 Eh
Thermal correction to Energy 0.307504 Eh
Thermal correction to Enthalpy 0.308449 Eh
Thermal correction to Gibbs Free Energy 0.253071 Eh
Sum of electronic and zero-point Energies -506.369003 Eh
Sum of electronic and thermal Energies -506.354873 Eh
Sum of electronic and thermal Enthalpies -506.353929 Eh
Sum of electronic and thermal Free Energies -506.409306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4088 -0.0020 -0.0911 0.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9777 -85.5587 -76.8119 0.0186 -0.2529 -0.3355

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