GENERAL INFO

Title: 000053341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 1
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: -1048.56519804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2890 1.5758 -0.6354 1.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9012 -128.4474 -136.8992 -1.0840 1.2779 -4.1313

JOB |

Energies

Energy Value Units
SCF Done: -1048.56518706 Eh
Zero-point correction 0.327812 Eh
Thermal correction to Energy 0.347503 Eh
Thermal correction to Enthalpy 0.348447 Eh
Thermal correction to Gibbs Free Energy 0.278106 Eh
Sum of electronic and zero-point Energies -1048.237375 Eh
Sum of electronic and thermal Energies -1048.217684 Eh
Sum of electronic and thermal Enthalpies -1048.216740 Eh
Sum of electronic and thermal Free Energies -1048.287081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6627 -1.5727 -0.2401 1.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8986 -128.8729 -138.4500 8.9765 -1.4520 1.9046

Report data Creative Commons License
This HTML file Creative Commons License