GENERAL INFO

Title: 000040746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27841
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: -498.252885197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4364 0.3865 -1.3772 2.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9466 -71.9507 -69.5902 -2.3301 0.7542 -1.4695

JOB |

Energies

Energy Value Units
SCF Done: -498.252897112 Eh
Zero-point correction 0.221149 Eh
Thermal correction to Energy 0.232279 Eh
Thermal correction to Enthalpy 0.233224 Eh
Thermal correction to Gibbs Free Energy 0.183544 Eh
Sum of electronic and zero-point Energies -498.031748 Eh
Sum of electronic and thermal Energies -498.020618 Eh
Sum of electronic and thermal Enthalpies -498.019673 Eh
Sum of electronic and thermal Free Energies -498.069353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4073 0.8031 1.2184 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2652 -72.3124 -69.3361 0.7582 -1.9476 1.3436

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