GENERAL INFO

Title: 000226417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144114
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: -623.236743004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2113 -0.3118 0.1071 0.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5185 -95.9810 -102.7571 -0.0608 0.1008 0.3840

JOB |

Energies

Energy Value Units
SCF Done: -623.236753571 Eh
Zero-point correction 0.353170 Eh
Thermal correction to Energy 0.369948 Eh
Thermal correction to Enthalpy 0.370892 Eh
Thermal correction to Gibbs Free Energy 0.311273 Eh
Sum of electronic and zero-point Energies -622.883584 Eh
Sum of electronic and thermal Energies -622.866805 Eh
Sum of electronic and thermal Enthalpies -622.865861 Eh
Sum of electronic and thermal Free Energies -622.925480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 0.3133 0.1119 0.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5607 -95.9844 -102.7677 -0.0750 -0.0817 -0.3015

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