GENERAL INFO

Title: 000070664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26
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: -700.549176048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0910 0.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0541 -114.3999 -106.0230 0.0004 0.0001 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -700.549176048 Eh
Zero-point correction 0.394143 Eh
Thermal correction to Energy 0.410893 Eh
Thermal correction to Enthalpy 0.411837 Eh
Thermal correction to Gibbs Free Energy 0.348383 Eh
Sum of electronic and zero-point Energies -700.155033 Eh
Sum of electronic and thermal Energies -700.138283 Eh
Sum of electronic and thermal Enthalpies -700.137339 Eh
Sum of electronic and thermal Free Energies -700.200793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 -0.0910 0.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0540 -114.3999 -106.0290 -0.0003 -0.0001 -0.0042

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