GENERAL INFO

Title: 000153725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1028.91980491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0494 -0.2369 1.0110 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1684 -107.2967 -150.8244 -6.2582 9.0955 -10.8131

JOB |

Energies

Energy Value Units
SCF Done: -1028.91978921 Eh
Zero-point correction 0.355355 Eh
Thermal correction to Energy 0.377425 Eh
Thermal correction to Enthalpy 0.378369 Eh
Thermal correction to Gibbs Free Energy 0.303997 Eh
Sum of electronic and zero-point Energies -1028.564434 Eh
Sum of electronic and thermal Energies -1028.542364 Eh
Sum of electronic and thermal Enthalpies -1028.541420 Eh
Sum of electronic and thermal Free Energies -1028.615793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0737 -0.3545 -0.9235 2.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1159 -106.7025 -151.3136 8.0748 8.8649 8.0792

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