GENERAL INFO

Title: 000058298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35443
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: -784.302421808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2671 0.3145 -1.1721 6.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8549 -103.1762 -113.4861 -4.6545 4.2564 -1.9532

JOB |

Energies

Energy Value Units
SCF Done: -784.302375826 Eh
Zero-point correction 0.316465 Eh
Thermal correction to Energy 0.334036 Eh
Thermal correction to Enthalpy 0.334980 Eh
Thermal correction to Gibbs Free Energy 0.270214 Eh
Sum of electronic and zero-point Energies -783.985911 Eh
Sum of electronic and thermal Energies -783.968340 Eh
Sum of electronic and thermal Enthalpies -783.967395 Eh
Sum of electronic and thermal Free Energies -784.032162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8931 -2.2041 1.0755 6.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6232 -106.0242 -113.9201 1.4584 3.4141 -0.0880

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