GENERAL INFO

Title: 000137784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20
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: -392.480136767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5522 -0.4444 0.2181 0.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4930 -64.4166 -66.4543 1.9455 -0.0541 -1.1266

JOB |

Energies

Energy Value Units
SCF Done: -392.480140672 Eh
Zero-point correction 0.274018 Eh
Thermal correction to Energy 0.287549 Eh
Thermal correction to Enthalpy 0.288493 Eh
Thermal correction to Gibbs Free Energy 0.232885 Eh
Sum of electronic and zero-point Energies -392.206123 Eh
Sum of electronic and thermal Energies -392.192592 Eh
Sum of electronic and thermal Enthalpies -392.191648 Eh
Sum of electronic and thermal Free Energies -392.247256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5470 0.4549 0.2093 0.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5650 -64.4340 -66.5012 2.0627 0.0534 1.0772

Report data Creative Commons License
This HTML file Creative Commons License