GENERAL INFO

Title: 000145624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14
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: -388.864198772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1141 0.3841 -0.3762 0.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7826 -60.8495 -61.6501 -0.7517 0.3266 -0.7046

JOB |

Energies

Energy Value Units
SCF Done: -388.864171644 Eh
Zero-point correction 0.211634 Eh
Thermal correction to Energy 0.220082 Eh
Thermal correction to Enthalpy 0.221026 Eh
Thermal correction to Gibbs Free Energy 0.178994 Eh
Sum of electronic and zero-point Energies -388.652537 Eh
Sum of electronic and thermal Energies -388.644090 Eh
Sum of electronic and thermal Enthalpies -388.643146 Eh
Sum of electronic and thermal Free Energies -388.685178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1014 -0.3938 -0.3695 0.5495

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7421 -60.8944 -61.6910 -0.7068 -0.3382 0.6591

Report data Creative Commons License
This HTML file Creative Commons License