GENERAL INFO

Title: 000005587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -785.456300104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1843 0.9822 -0.8341 2.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4614 -108.3778 -112.9471 -0.7151 -0.4628 5.8672

JOB |

Energies

Energy Value Units
SCF Done: -785.456269541 Eh
Zero-point correction 0.337951 Eh
Thermal correction to Energy 0.356444 Eh
Thermal correction to Enthalpy 0.357388 Eh
Thermal correction to Gibbs Free Energy 0.288059 Eh
Sum of electronic and zero-point Energies -785.118319 Eh
Sum of electronic and thermal Energies -785.099825 Eh
Sum of electronic and thermal Enthalpies -785.098881 Eh
Sum of electronic and thermal Free Energies -785.168211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0224 -1.3964 0.6268 2.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6289 -108.7792 -113.1503 0.9913 0.6995 5.7040

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