GENERAL INFO

Title: 000145522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79271
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: -585.038445726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.1799 0.0092 0.1801

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1942 -90.3558 -94.3533 0.0226 -0.4267 0.2656

JOB |

Energies

Energy Value Units
SCF Done: -585.038400669 Eh
Zero-point correction 0.340600 Eh
Thermal correction to Energy 0.360166 Eh
Thermal correction to Enthalpy 0.361110 Eh
Thermal correction to Gibbs Free Energy 0.292320 Eh
Sum of electronic and zero-point Energies -584.697800 Eh
Sum of electronic and thermal Energies -584.678235 Eh
Sum of electronic and thermal Enthalpies -584.677290 Eh
Sum of electronic and thermal Free Energies -584.746081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.1802 0.0029 0.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1726 -90.3544 -94.3902 -0.0050 0.0097 -0.0003

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