GENERAL INFO

Title: 000010102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7858
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: -585.147051023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1989 0.0762 0.2968 0.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5826 -93.6237 -94.9179 0.8329 0.0316 1.0391

JOB |

Energies

Energy Value Units
SCF Done: -585.146841179 Eh
Zero-point correction 0.351421 Eh
Thermal correction to Energy 0.365935 Eh
Thermal correction to Enthalpy 0.366879 Eh
Thermal correction to Gibbs Free Energy 0.312593 Eh
Sum of electronic and zero-point Energies -584.795420 Eh
Sum of electronic and thermal Energies -584.780906 Eh
Sum of electronic and thermal Enthalpies -584.779962 Eh
Sum of electronic and thermal Free Energies -584.834248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1912 -0.0466 0.3091 0.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5714 -93.8823 -94.7106 0.8561 -0.1208 -1.1225

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