GENERAL INFO

Title: 000170456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1062.27218996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7680 -1.8905 -0.8710 2.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4864 -106.3609 -132.6952 6.9233 6.6713 16.6012

JOB |

Energies

Energy Value Units
SCF Done: -1062.27220639 Eh
Zero-point correction 0.349510 Eh
Thermal correction to Energy 0.371744 Eh
Thermal correction to Enthalpy 0.372688 Eh
Thermal correction to Gibbs Free Energy 0.296344 Eh
Sum of electronic and zero-point Energies -1061.922696 Eh
Sum of electronic and thermal Energies -1061.900462 Eh
Sum of electronic and thermal Enthalpies -1061.899518 Eh
Sum of electronic and thermal Free Energies -1061.975862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8791 1.9709 -0.2921 2.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4778 -100.4527 -140.6009 -4.0411 -2.0446 -2.5665

Report data Creative Commons License
This HTML file Creative Commons License