GENERAL INFO

Title: 000291967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N5
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: -1008.93892420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0017 -10.1379 10.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.7326 -140.1168 -142.8408 5.1443 -0.0014 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -1008.93875730 Eh
Zero-point correction 0.358787 Eh
Thermal correction to Energy 0.383510 Eh
Thermal correction to Enthalpy 0.384455 Eh
Thermal correction to Gibbs Free Energy 0.299800 Eh
Sum of electronic and zero-point Energies -1008.579970 Eh
Sum of electronic and thermal Energies -1008.555247 Eh
Sum of electronic and thermal Enthalpies -1008.554303 Eh
Sum of electronic and thermal Free Energies -1008.638957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 10.1370 10.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.4202 -146.4259 -143.2545 -24.5477 0.0025 -0.0008

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