GENERAL INFO

Title: 000006887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3281
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: -585.102312717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0878 0.7617 -0.1587 0.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4477 -94.0125 -93.0056 0.9194 2.1343 1.0447

JOB |

Energies

Energy Value Units
SCF Done: -585.102323850 Eh
Zero-point correction 0.348466 Eh
Thermal correction to Energy 0.364550 Eh
Thermal correction to Enthalpy 0.365494 Eh
Thermal correction to Gibbs Free Energy 0.306570 Eh
Sum of electronic and zero-point Energies -584.753858 Eh
Sum of electronic and thermal Energies -584.737774 Eh
Sum of electronic and thermal Enthalpies -584.736830 Eh
Sum of electronic and thermal Free Energies -584.795753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1803 -0.7537 0.1134 0.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1667 -94.4181 -92.9631 -0.8897 -2.3395 0.6798

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