GENERAL INFO

Title: 000063528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43614
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: -1068.16671945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4182 -1.3107 -0.6115 2.0256

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5085 -144.9437 -147.4007 3.0163 4.4546 -4.9005

JOB |

Energies

Energy Value Units
SCF Done: -1068.16652115 Eh
Zero-point correction 0.382964 Eh
Thermal correction to Energy 0.405489 Eh
Thermal correction to Enthalpy 0.406433 Eh
Thermal correction to Gibbs Free Energy 0.329565 Eh
Sum of electronic and zero-point Energies -1067.783557 Eh
Sum of electronic and thermal Energies -1067.761032 Eh
Sum of electronic and thermal Enthalpies -1067.760088 Eh
Sum of electronic and thermal Free Energies -1067.836956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1810 -1.5104 0.6521 2.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8965 -144.4254 -147.7529 4.4499 4.3301 5.6595

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