GENERAL INFO

Title: 000053593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 4
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: -1255.39890404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9741 1.3410 -2.3320 2.8610

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3499 -145.3863 -155.2773 0.5297 11.6001 15.3850

JOB |

Energies

Energy Value Units
SCF Done: -1255.39893176 Eh
Zero-point correction 0.387561 Eh
Thermal correction to Energy 0.413340 Eh
Thermal correction to Enthalpy 0.414284 Eh
Thermal correction to Gibbs Free Energy 0.329429 Eh
Sum of electronic and zero-point Energies -1255.011371 Eh
Sum of electronic and thermal Energies -1254.985592 Eh
Sum of electronic and thermal Enthalpies -1254.984648 Eh
Sum of electronic and thermal Free Energies -1255.069503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0505 -0.9567 2.4835 2.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2752 -144.3567 -158.8007 -6.5309 -13.3994 12.1570

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