GENERAL INFO

Title: 000135355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3
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: -860.413052633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5068 0.6118 -0.2225 2.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7272 -113.0322 -130.1341 -5.9209 -0.3720 2.2269

JOB |

Energies

Energy Value Units
SCF Done: -860.413044724 Eh
Zero-point correction 0.328509 Eh
Thermal correction to Energy 0.347160 Eh
Thermal correction to Enthalpy 0.348105 Eh
Thermal correction to Gibbs Free Energy 0.279392 Eh
Sum of electronic and zero-point Energies -860.084536 Eh
Sum of electronic and thermal Energies -860.065884 Eh
Sum of electronic and thermal Enthalpies -860.064940 Eh
Sum of electronic and thermal Free Energies -860.133653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4736 -0.7361 0.2200 2.5902

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3153 -112.3091 -130.1195 6.4821 0.2878 2.2850

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