GENERAL INFO

Title: 000063816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 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: -1068.14647546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4014 -0.0501 -1.2031 1.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9802 -143.7719 -140.4366 -4.1171 -3.8979 3.9929

JOB |

Energies

Energy Value Units
SCF Done: -1068.14636472 Eh
Zero-point correction 0.384240 Eh
Thermal correction to Energy 0.406036 Eh
Thermal correction to Enthalpy 0.406980 Eh
Thermal correction to Gibbs Free Energy 0.329716 Eh
Sum of electronic and zero-point Energies -1067.762125 Eh
Sum of electronic and thermal Energies -1067.740329 Eh
Sum of electronic and thermal Enthalpies -1067.739384 Eh
Sum of electronic and thermal Free Energies -1067.816648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4093 -0.9567 -0.7258 1.2687

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0958 -137.7303 -146.3076 -5.3956 0.8572 0.7430

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