GENERAL INFO

Title: 000013493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9990
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: -1298.03924505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2689 -8.7685 0.9027 8.8190

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7563 -210.3123 -171.9244 32.8567 4.6869 5.1143

JOB |

Energies

Energy Value Units
SCF Done: -1298.03919720 Eh
Zero-point correction 0.466312 Eh
Thermal correction to Energy 0.494467 Eh
Thermal correction to Enthalpy 0.495411 Eh
Thermal correction to Gibbs Free Energy 0.402975 Eh
Sum of electronic and zero-point Energies -1297.572885 Eh
Sum of electronic and thermal Energies -1297.544731 Eh
Sum of electronic and thermal Enthalpies -1297.543786 Eh
Sum of electronic and thermal Free Energies -1297.636223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4978 -8.6704 -1.5322 8.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5436 -204.9446 -173.1667 -37.0786 1.2692 -7.8217

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