GENERAL INFO

Title: 000142131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76617
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: -351.993252900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 -0.1749 0.3225 0.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2003 -58.1283 -57.6545 -0.4728 -1.0372 0.2178

JOB |

Energies

Energy Value Units
SCF Done: -351.993230257 Eh
Zero-point correction 0.221954 Eh
Thermal correction to Energy 0.233959 Eh
Thermal correction to Enthalpy 0.234903 Eh
Thermal correction to Gibbs Free Energy 0.182625 Eh
Sum of electronic and zero-point Energies -351.771277 Eh
Sum of electronic and thermal Energies -351.759272 Eh
Sum of electronic and thermal Enthalpies -351.758328 Eh
Sum of electronic and thermal Free Energies -351.810606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0108 0.0668 0.3610 0.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3589 -57.9619 -57.7182 -0.7924 1.1403 -0.4435

Report data Creative Commons License
This HTML file Creative Commons License