GENERAL INFO

Title: 000051053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1104.07258983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 -1.5801 -1.2309 2.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8560 -131.9926 -155.7030 12.4096 -1.6874 0.1590

JOB |

Energies

Energy Value Units
SCF Done: -1104.07259091 Eh
Zero-point correction 0.359951 Eh
Thermal correction to Energy 0.382170 Eh
Thermal correction to Enthalpy 0.383114 Eh
Thermal correction to Gibbs Free Energy 0.304336 Eh
Sum of electronic and zero-point Energies -1103.712640 Eh
Sum of electronic and thermal Energies -1103.690421 Eh
Sum of electronic and thermal Enthalpies -1103.689477 Eh
Sum of electronic and thermal Free Energies -1103.768255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1087 -1.2931 -1.5560 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9223 -135.1742 -154.8033 12.2143 -0.6149 4.0638

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