GENERAL INFO

Title: 000068877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 5 O 1
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: -1123.39103851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9990 2.2376 -2.6612 10.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7031 -119.2284 -151.2814 17.2655 -13.6593 -5.9920

JOB |

Energies

Energy Value Units
SCF Done: -1123.39116786 Eh
Zero-point correction 0.395564 Eh
Thermal correction to Energy 0.421158 Eh
Thermal correction to Enthalpy 0.422102 Eh
Thermal correction to Gibbs Free Energy 0.338486 Eh
Sum of electronic and zero-point Energies -1122.995604 Eh
Sum of electronic and thermal Energies -1122.970010 Eh
Sum of electronic and thermal Enthalpies -1122.969066 Eh
Sum of electronic and thermal Free Energies -1123.052682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9650 -10.2636 -1.6953 10.5866

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5838 -152.2484 -150.8824 -17.6623 1.7439 -9.3872

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