GENERAL INFO

Title: 000282803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26
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: -624.430804331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0214 0.0425 0.0145 0.0498

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4646 -100.8783 -98.8492 -0.0862 0.0598 0.1662

JOB |

Energies

Energy Value Units
SCF Done: -624.430799720 Eh
Zero-point correction 0.386141 Eh
Thermal correction to Energy 0.399802 Eh
Thermal correction to Enthalpy 0.400746 Eh
Thermal correction to Gibbs Free Energy 0.347090 Eh
Sum of electronic and zero-point Energies -624.044659 Eh
Sum of electronic and thermal Energies -624.030998 Eh
Sum of electronic and thermal Enthalpies -624.030054 Eh
Sum of electronic and thermal Free Energies -624.083710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0209 -0.0426 0.0146 0.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4661 -100.8771 -98.8494 -0.0794 -0.0732 -0.1622

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