GENERAL INFO

Title: 000126801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -498.647677426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3068 2.8118 0.5666 6.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2561 -58.4203 -65.9070 -4.5369 0.4235 4.7853

JOB |

Energies

Energy Value Units
SCF Done: -498.647640903 Eh
Zero-point correction 0.235818 Eh
Thermal correction to Energy 0.247163 Eh
Thermal correction to Enthalpy 0.248107 Eh
Thermal correction to Gibbs Free Energy 0.197042 Eh
Sum of electronic and zero-point Energies -498.411823 Eh
Sum of electronic and thermal Energies -498.400478 Eh
Sum of electronic and thermal Enthalpies -498.399534 Eh
Sum of electronic and thermal Free Energies -498.450599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7755 -1.7517 0.4547 7.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0795 -56.8776 -68.3811 0.6296 -0.9975 -0.1636

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