GENERAL INFO

Title: 000071933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1065.11555416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4508 4.6773 -0.6443 4.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4695 -115.3683 -122.9949 11.9035 20.6427 -6.0111

JOB |

Energies

Energy Value Units
SCF Done: -1065.11547519 Eh
Zero-point correction 0.341627 Eh
Thermal correction to Energy 0.363182 Eh
Thermal correction to Enthalpy 0.364126 Eh
Thermal correction to Gibbs Free Energy 0.285603 Eh
Sum of electronic and zero-point Energies -1064.773848 Eh
Sum of electronic and thermal Energies -1064.752294 Eh
Sum of electronic and thermal Enthalpies -1064.751349 Eh
Sum of electronic and thermal Free Energies -1064.829872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 -3.9577 0.3672 4.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5278 -116.0908 -127.3403 0.8702 -16.0488 -8.3133

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