GENERAL INFO

Title: 000196953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 4 O 3
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: -1298.13959612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4987 -6.9331 2.1157 8.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2675 -193.0308 -168.8075 0.4562 3.3383 0.9422

JOB |

Energies

Energy Value Units
SCF Done: -1298.13952888 Eh
Zero-point correction 0.469861 Eh
Thermal correction to Energy 0.497233 Eh
Thermal correction to Enthalpy 0.498177 Eh
Thermal correction to Gibbs Free Energy 0.413447 Eh
Sum of electronic and zero-point Energies -1297.669668 Eh
Sum of electronic and thermal Energies -1297.642296 Eh
Sum of electronic and thermal Enthalpies -1297.641352 Eh
Sum of electronic and thermal Free Energies -1297.726082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3466 7.3086 -0.6765 8.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6362 -192.5894 -169.7090 -0.9009 -2.5441 -4.2810

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