GENERAL INFO

Title: 000288171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24
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: -623.122451362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8468 -96.4413 -100.5930 -0.0004 -1.4297 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -623.122420580 Eh
Zero-point correction 0.346806 Eh
Thermal correction to Energy 0.366550 Eh
Thermal correction to Enthalpy 0.367494 Eh
Thermal correction to Gibbs Free Energy 0.301992 Eh
Sum of electronic and zero-point Energies -622.775615 Eh
Sum of electronic and thermal Energies -622.755871 Eh
Sum of electronic and thermal Enthalpies -622.754927 Eh
Sum of electronic and thermal Free Energies -622.820428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7024 -96.4420 -100.7364 0.0000 1.1574 0.0000

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