GENERAL INFO

Title: 000299905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25N5O
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: -1200.74495708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1980 1.5011 -1.3202 6.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5423 -168.3541 -167.6248 -14.9059 8.4697 3.0615

JOB |

Energies

Energy Value Units
SCF Done: -1200.74495991 Eh
Zero-point correction 0.436536 Eh
Thermal correction to Energy 0.460482 Eh
Thermal correction to Enthalpy 0.461426 Eh
Thermal correction to Gibbs Free Energy 0.381583 Eh
Sum of electronic and zero-point Energies -1200.308424 Eh
Sum of electronic and thermal Energies -1200.284478 Eh
Sum of electronic and thermal Enthalpies -1200.283534 Eh
Sum of electronic and thermal Free Energies -1200.363377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1606 2.1084 -0.0457 6.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9498 -171.0122 -164.7427 15.5368 5.1531 -0.2596

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