GENERAL INFO

Title: 000227641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143024
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: -623.243699066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1090 0.0000 0.0000 0.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0506 -96.1194 -102.5370 0.0001 0.0002 -0.2033

JOB |

Energies

Energy Value Units
SCF Done: -623.243699484 Eh
Zero-point correction 0.353792 Eh
Thermal correction to Energy 0.371118 Eh
Thermal correction to Enthalpy 0.372062 Eh
Thermal correction to Gibbs Free Energy 0.310846 Eh
Sum of electronic and zero-point Energies -622.889907 Eh
Sum of electronic and thermal Energies -622.872582 Eh
Sum of electronic and thermal Enthalpies -622.871637 Eh
Sum of electronic and thermal Free Energies -622.932853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 0.0000 0.0000 0.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0418 -96.1191 -102.5373 0.0000 0.0001 0.1979

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