GENERAL INFO

Title: 000201690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -918.023058537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -2.8983 0.0006 2.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4185 -118.5653 -128.7279 -0.0085 -9.4290 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -918.023052472 Eh
Zero-point correction 0.388578 Eh
Thermal correction to Energy 0.409048 Eh
Thermal correction to Enthalpy 0.409993 Eh
Thermal correction to Gibbs Free Energy 0.336351 Eh
Sum of electronic and zero-point Energies -917.634475 Eh
Sum of electronic and thermal Energies -917.614004 Eh
Sum of electronic and thermal Enthalpies -917.613060 Eh
Sum of electronic and thermal Free Energies -917.686702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -2.8983 0.0006 2.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5590 -118.0093 -128.5874 0.0045 -9.4747 0.0049

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