GENERAL INFO

Title: 000087529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24
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: -585.123951820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6481 0.2194 -0.6713 0.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7900 -94.5939 -93.2429 -0.6546 -1.5957 1.7721

JOB |

Energies

Energy Value Units
SCF Done: -585.123923371 Eh
Zero-point correction 0.350936 Eh
Thermal correction to Energy 0.365974 Eh
Thermal correction to Enthalpy 0.366919 Eh
Thermal correction to Gibbs Free Energy 0.310508 Eh
Sum of electronic and zero-point Energies -584.772988 Eh
Sum of electronic and thermal Energies -584.757949 Eh
Sum of electronic and thermal Enthalpies -584.757005 Eh
Sum of electronic and thermal Free Energies -584.813415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6301 0.2708 0.6697 0.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8972 -94.6461 -93.1828 0.5422 -1.5977 -1.8139

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