GENERAL INFO

Title: 000149788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -784.346485563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2866 -0.7994 0.0202 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7769 -103.3970 -117.5306 0.8773 -4.9138 4.9177

JOB |

Energies

Energy Value Units
SCF Done: -784.346443818 Eh
Zero-point correction 0.317641 Eh
Thermal correction to Energy 0.335297 Eh
Thermal correction to Enthalpy 0.336242 Eh
Thermal correction to Gibbs Free Energy 0.270990 Eh
Sum of electronic and zero-point Energies -784.028803 Eh
Sum of electronic and thermal Energies -784.011146 Eh
Sum of electronic and thermal Enthalpies -784.010202 Eh
Sum of electronic and thermal Free Energies -784.075454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2748 0.8261 0.1032 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0672 -102.6194 -118.1554 0.4119 5.2015 -3.5984

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