GENERAL INFO

Title: 000091963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1066.02590838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4229 10.1477 -2.1706 10.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2233 -136.1125 -134.1864 -0.3075 -3.9849 -4.1310

JOB |

Energies

Energy Value Units
SCF Done: -1066.02582993 Eh
Zero-point correction 0.355354 Eh
Thermal correction to Energy 0.377054 Eh
Thermal correction to Enthalpy 0.377998 Eh
Thermal correction to Gibbs Free Energy 0.303243 Eh
Sum of electronic and zero-point Energies -1065.670476 Eh
Sum of electronic and thermal Energies -1065.648776 Eh
Sum of electronic and thermal Enthalpies -1065.647832 Eh
Sum of electronic and thermal Free Energies -1065.722587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5347 10.3711 -0.1297 10.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1730 -134.6377 -136.1403 -0.8146 -3.6694 4.7541

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