GENERAL INFO

Title: 000145391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79373
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: -623.181367209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2377 -0.0252 -0.0035 0.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8583 -98.6982 -98.7018 -0.0675 -0.0122 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -623.181403532 Eh
Zero-point correction 0.357730 Eh
Thermal correction to Energy 0.373249 Eh
Thermal correction to Enthalpy 0.374193 Eh
Thermal correction to Gibbs Free Energy 0.314192 Eh
Sum of electronic and zero-point Energies -622.823673 Eh
Sum of electronic and thermal Energies -622.808154 Eh
Sum of electronic and thermal Enthalpies -622.807210 Eh
Sum of electronic and thermal Free Energies -622.867212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2374 -0.0158 -0.0201 0.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8315 -98.6987 -98.7013 -0.0367 -0.0514 0.0011

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