GENERAL INFO

Title: 000275513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N5O
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: -1236.32793618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2453 0.3729 -1.4040 4.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1202 -187.7989 -184.8611 -0.5423 5.0239 16.3113

JOB |

Energies

Energy Value Units
SCF Done: -1236.32786192 Eh
Zero-point correction 0.390238 Eh
Thermal correction to Energy 0.416071 Eh
Thermal correction to Enthalpy 0.417015 Eh
Thermal correction to Gibbs Free Energy 0.331120 Eh
Sum of electronic and zero-point Energies -1235.937624 Eh
Sum of electronic and thermal Energies -1235.911791 Eh
Sum of electronic and thermal Enthalpies -1235.910846 Eh
Sum of electronic and thermal Free Energies -1235.996742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1857 1.4785 0.6615 4.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5122 -202.6518 -170.3088 4.0153 3.3464 2.9125

Report data Creative Commons License
This HTML file Creative Commons License