GENERAL INFO

Title: 000291393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19N3
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: -974.580438687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0515 -1.7376 -3.1857 4.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4200 -132.5152 -145.7088 8.0333 17.5278 -13.4002

JOB |

Energies

Energy Value Units
SCF Done: -974.580464103 Eh
Zero-point correction 0.345608 Eh
Thermal correction to Energy 0.366373 Eh
Thermal correction to Enthalpy 0.367317 Eh
Thermal correction to Gibbs Free Energy 0.295181 Eh
Sum of electronic and zero-point Energies -974.234856 Eh
Sum of electronic and thermal Energies -974.214091 Eh
Sum of electronic and thermal Enthalpies -974.213147 Eh
Sum of electronic and thermal Free Energies -974.285283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9724 1.5905 -3.3095 4.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1272 -129.9062 -147.9168 4.0327 -18.5064 11.2552

Report data Creative Commons License
This HTML file Creative Commons License