GENERAL INFO

Title: 000063502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43639
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: -1068.14706943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6279 -0.2570 -1.2323 1.4067

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2334 -145.5742 -138.7693 -5.6090 -4.6964 2.5776

JOB |

Energies

Energy Value Units
SCF Done: -1068.14709174 Eh
Zero-point correction 0.384488 Eh
Thermal correction to Energy 0.406145 Eh
Thermal correction to Enthalpy 0.407089 Eh
Thermal correction to Gibbs Free Energy 0.331028 Eh
Sum of electronic and zero-point Energies -1067.762604 Eh
Sum of electronic and thermal Energies -1067.740947 Eh
Sum of electronic and thermal Enthalpies -1067.740003 Eh
Sum of electronic and thermal Free Energies -1067.816064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6240 -1.2303 -0.2767 1.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1545 -139.0724 -145.3349 4.4451 5.7147 2.6714

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