GENERAL INFO

Title: 000131387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 5 O 2
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: -1236.65272518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0442 -4.9370 2.7342 6.4123

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7741 -155.8423 -168.8867 -0.0523 11.1180 -12.1368

JOB |

Energies

Energy Value Units
SCF Done: -1236.65268632 Eh
Zero-point correction 0.411294 Eh
Thermal correction to Energy 0.436276 Eh
Thermal correction to Enthalpy 0.437220 Eh
Thermal correction to Gibbs Free Energy 0.354385 Eh
Sum of electronic and zero-point Energies -1236.241392 Eh
Sum of electronic and thermal Energies -1236.216411 Eh
Sum of electronic and thermal Enthalpies -1236.215466 Eh
Sum of electronic and thermal Free Energies -1236.298301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5184 4.4958 -2.9205 6.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2580 -157.0068 -167.8403 -1.5995 -12.1727 -11.0124

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