GENERAL INFO

Title: 000068128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40669
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: -585.114017684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2774 -0.9855 -0.0674 1.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8656 -92.6032 -95.1562 0.3176 1.9682 0.2841

JOB |

Energies

Energy Value Units
SCF Done: -585.113998677 Eh
Zero-point correction 0.346327 Eh
Thermal correction to Energy 0.364040 Eh
Thermal correction to Enthalpy 0.364984 Eh
Thermal correction to Gibbs Free Energy 0.298086 Eh
Sum of electronic and zero-point Energies -584.767672 Eh
Sum of electronic and thermal Energies -584.749959 Eh
Sum of electronic and thermal Enthalpies -584.749015 Eh
Sum of electronic and thermal Free Energies -584.815913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 -0.9798 -0.0837 1.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8940 -92.6622 -95.1456 0.3522 1.9692 0.3604

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