GENERAL INFO

Title: 000161533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101634
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: -585.137982379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5878 0.3596 -0.4466 0.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8521 -94.2333 -94.1113 -1.1874 1.0443 -1.3211

JOB |

Energies

Energy Value Units
SCF Done: -585.138024116 Eh
Zero-point correction 0.349702 Eh
Thermal correction to Energy 0.365521 Eh
Thermal correction to Enthalpy 0.366465 Eh
Thermal correction to Gibbs Free Energy 0.307637 Eh
Sum of electronic and zero-point Energies -584.788322 Eh
Sum of electronic and thermal Energies -584.772503 Eh
Sum of electronic and thermal Enthalpies -584.771559 Eh
Sum of electronic and thermal Free Energies -584.830387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5998 0.4377 0.3519 0.8216

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9178 -93.7629 -94.5640 1.3544 0.8245 1.2752

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