GENERAL INFO

Title: 000210526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 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: -1143.26567813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0048 0.6394 0.2341 3.0810

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2355 -156.9556 -151.4167 -5.2043 -3.5245 1.0702

JOB |

Energies

Energy Value Units
SCF Done: -1143.26567712 Eh
Zero-point correction 0.387817 Eh
Thermal correction to Energy 0.410251 Eh
Thermal correction to Enthalpy 0.411195 Eh
Thermal correction to Gibbs Free Energy 0.333487 Eh
Sum of electronic and zero-point Energies -1142.877860 Eh
Sum of electronic and thermal Energies -1142.855426 Eh
Sum of electronic and thermal Enthalpies -1142.854482 Eh
Sum of electronic and thermal Free Energies -1142.932190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0612 -0.1224 0.3204 3.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3364 -154.4078 -151.9033 -7.7505 2.7882 -1.6566

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