GENERAL INFO

Title: 000108554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 3
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: -1139.83453794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8182 0.1609 -3.4339 3.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5434 -134.9485 -136.5428 -11.1828 12.3697 -1.5037

JOB |

Energies

Energy Value Units
SCF Done: -1139.83450145 Eh
Zero-point correction 0.329536 Eh
Thermal correction to Energy 0.352930 Eh
Thermal correction to Enthalpy 0.353874 Eh
Thermal correction to Gibbs Free Energy 0.274183 Eh
Sum of electronic and zero-point Energies -1139.504966 Eh
Sum of electronic and thermal Energies -1139.481572 Eh
Sum of electronic and thermal Enthalpies -1139.480628 Eh
Sum of electronic and thermal Free Energies -1139.560318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8498 3.4170 0.1512 3.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7392 -136.3323 -136.3080 -11.4013 -11.3715 0.9968

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