GENERAL INFO

Title: 000235003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O2
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: -1066.02737930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 0.0085 1.0400 1.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1955 -136.3086 -140.5210 21.5335 -0.1689 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1066.02738502 Eh
Zero-point correction 0.356365 Eh
Thermal correction to Energy 0.377392 Eh
Thermal correction to Enthalpy 0.378336 Eh
Thermal correction to Gibbs Free Energy 0.303520 Eh
Sum of electronic and zero-point Energies -1065.671020 Eh
Sum of electronic and thermal Energies -1065.649993 Eh
Sum of electronic and thermal Enthalpies -1065.649049 Eh
Sum of electronic and thermal Free Energies -1065.723865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 1.0400 0.0068 1.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4134 -140.5523 -136.0915 0.1505 -21.4672 -0.0602

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