GENERAL INFO

Title: 000274629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16
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: -352.027461516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2677 -0.3755 -0.1057 0.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7187 -58.3573 -56.7526 -1.0830 0.5682 0.9702

JOB |

Energies

Energy Value Units
SCF Done: -352.027470798 Eh
Zero-point correction 0.227453 Eh
Thermal correction to Energy 0.236794 Eh
Thermal correction to Enthalpy 0.237739 Eh
Thermal correction to Gibbs Free Energy 0.194039 Eh
Sum of electronic and zero-point Energies -351.800017 Eh
Sum of electronic and thermal Energies -351.790676 Eh
Sum of electronic and thermal Enthalpies -351.789732 Eh
Sum of electronic and thermal Free Energies -351.833432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2637 0.3783 -0.1059 0.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6937 -58.4065 -56.7560 -1.0742 -0.5568 -0.9646

Report data Creative Commons License
This HTML file Creative Commons License