GENERAL INFO

Title: 000136124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16
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: -352.015865605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2220 -0.0506 -0.0690 0.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4201 -57.6806 -55.9784 -0.1089 0.7257 -0.2420

JOB |

Energies

Energy Value Units
SCF Done: -352.015866418 Eh
Zero-point correction 0.229134 Eh
Thermal correction to Energy 0.237700 Eh
Thermal correction to Enthalpy 0.238644 Eh
Thermal correction to Gibbs Free Energy 0.196639 Eh
Sum of electronic and zero-point Energies -351.786732 Eh
Sum of electronic and thermal Energies -351.778166 Eh
Sum of electronic and thermal Enthalpies -351.777222 Eh
Sum of electronic and thermal Free Energies -351.819227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2222 0.0493 0.0694 0.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4356 -57.6794 -55.9799 0.1133 -0.7279 -0.2461

Report data Creative Commons License
This HTML file Creative Commons License