GENERAL INFO

Title: 000140070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 38
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: -707.705487126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2165 -120.9919 -116.8476 0.9065 -0.0063 -0.0236

JOB |

Energies

Energy Value Units
SCF Done: -707.705487960 Eh
Zero-point correction 0.520641 Eh
Thermal correction to Energy 0.545808 Eh
Thermal correction to Enthalpy 0.546752 Eh
Thermal correction to Gibbs Free Energy 0.461695 Eh
Sum of electronic and zero-point Energies -707.184847 Eh
Sum of electronic and thermal Energies -707.159680 Eh
Sum of electronic and thermal Enthalpies -707.158736 Eh
Sum of electronic and thermal Free Energies -707.243793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0001 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2193 -120.9893 -116.8474 -0.9017 0.0006 0.0002

Report data Creative Commons License
This HTML file Creative Commons License