GENERAL INFO

Title: 000145618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4
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: -916.784506655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.2820 0.0099 0.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6337 -128.0941 -129.4653 0.0944 -5.5504 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -916.784498306 Eh
Zero-point correction 0.360227 Eh
Thermal correction to Energy 0.381993 Eh
Thermal correction to Enthalpy 0.382937 Eh
Thermal correction to Gibbs Free Energy 0.306874 Eh
Sum of electronic and zero-point Energies -916.424271 Eh
Sum of electronic and thermal Energies -916.402506 Eh
Sum of electronic and thermal Enthalpies -916.401561 Eh
Sum of electronic and thermal Free Energies -916.477624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 0.0079 0.2821 0.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4097 -129.6850 -128.0657 4.8999 -0.2286 0.0977

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