GENERAL INFO

Title: 000173885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107499
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: -1143.28630231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5915 -1.4438 -0.9006 3.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8220 -149.9956 -152.0938 -6.7631 -0.5976 0.5140

JOB |

Energies

Energy Value Units
SCF Done: -1143.28619105 Eh
Zero-point correction 0.385415 Eh
Thermal correction to Energy 0.410099 Eh
Thermal correction to Enthalpy 0.411043 Eh
Thermal correction to Gibbs Free Energy 0.328417 Eh
Sum of electronic and zero-point Energies -1142.900776 Eh
Sum of electronic and thermal Energies -1142.876092 Eh
Sum of electronic and thermal Enthalpies -1142.875148 Eh
Sum of electronic and thermal Free Energies -1142.957774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4858 -1.6076 0.9208 3.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7064 -149.2408 -152.2760 8.2400 -0.3736 -0.3142

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