GENERAL INFO

Title: 000135603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 5
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: -1083.12128998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6047 -2.0219 -0.2598 5.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7370 -95.0669 -145.2390 -2.2488 -0.5633 1.3335

JOB |

Energies

Energy Value Units
SCF Done: -1083.12125804 Eh
Zero-point correction 0.346469 Eh
Thermal correction to Energy 0.368265 Eh
Thermal correction to Enthalpy 0.369209 Eh
Thermal correction to Gibbs Free Energy 0.295417 Eh
Sum of electronic and zero-point Energies -1082.774789 Eh
Sum of electronic and thermal Energies -1082.752993 Eh
Sum of electronic and thermal Enthalpies -1082.752049 Eh
Sum of electronic and thermal Free Energies -1082.825841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4763 2.3795 -0.1814 5.9737

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0151 -94.7477 -145.2562 -2.3645 -0.4340 -0.8949

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