GENERAL INFO

Title: 000089594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2
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: -498.259953025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8775 1.4520 -2.7099 3.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6588 -72.6138 -73.5599 2.8444 -5.9556 0.5081

JOB |

Energies

Energy Value Units
SCF Done: -498.260027107 Eh
Zero-point correction 0.221445 Eh
Thermal correction to Energy 0.232447 Eh
Thermal correction to Enthalpy 0.233391 Eh
Thermal correction to Gibbs Free Energy 0.183557 Eh
Sum of electronic and zero-point Energies -498.038582 Eh
Sum of electronic and thermal Energies -498.027580 Eh
Sum of electronic and thermal Enthalpies -498.026636 Eh
Sum of electronic and thermal Free Energies -498.076470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8055 -0.9816 2.9587 3.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8227 -72.3563 -74.3396 -2.1590 6.5658 0.2503

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