GENERAL INFO

Title: 000145219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -623.155279637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5549 0.2253 0.0841 0.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3779 -98.4477 -96.9249 1.4799 -0.5718 -1.3470

JOB |

Energies

Energy Value Units
SCF Done: -623.155259771 Eh
Zero-point correction 0.360098 Eh
Thermal correction to Energy 0.374129 Eh
Thermal correction to Enthalpy 0.375073 Eh
Thermal correction to Gibbs Free Energy 0.321622 Eh
Sum of electronic and zero-point Energies -622.795162 Eh
Sum of electronic and thermal Energies -622.781131 Eh
Sum of electronic and thermal Enthalpies -622.780187 Eh
Sum of electronic and thermal Free Energies -622.833637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5110 -0.3117 -0.0854 0.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8837 -98.9577 -96.9997 -1.7889 0.7701 -1.2687

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