GENERAL INFO

Title: 000102432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82044
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: -585.151540928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7270 -0.1477 -0.3165 0.8066

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3463 -94.4041 -93.2471 -0.1443 0.6393 -1.8508

JOB |

Energies

Energy Value Units
SCF Done: -585.151468830 Eh
Zero-point correction 0.351918 Eh
Thermal correction to Energy 0.366358 Eh
Thermal correction to Enthalpy 0.367302 Eh
Thermal correction to Gibbs Free Energy 0.313048 Eh
Sum of electronic and zero-point Energies -584.799551 Eh
Sum of electronic and thermal Energies -584.785111 Eh
Sum of electronic and thermal Enthalpies -584.784166 Eh
Sum of electronic and thermal Free Energies -584.838421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7094 0.1940 -0.3293 0.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3909 -94.4325 -93.2261 -0.2628 -0.6950 1.8207

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