GENERAL INFO

Title: 000060691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -783.064194176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4150 4.0756 0.5405 4.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8518 -116.2591 -105.9794 -16.6295 -4.8841 -0.2604

JOB |

Energies

Energy Value Units
SCF Done: -783.064183525 Eh
Zero-point correction 0.294271 Eh
Thermal correction to Energy 0.310849 Eh
Thermal correction to Enthalpy 0.311793 Eh
Thermal correction to Gibbs Free Energy 0.248296 Eh
Sum of electronic and zero-point Energies -782.769912 Eh
Sum of electronic and thermal Energies -782.753335 Eh
Sum of electronic and thermal Enthalpies -782.752390 Eh
Sum of electronic and thermal Free Energies -782.815887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2170 4.1684 -0.2205 4.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0606 -118.6118 -105.9767 16.7849 -3.5618 -0.3622

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