GENERAL INFO

Title: 000060957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 O 4
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: -1217.45585762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3545 5.6350 -1.7003 6.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9439 -120.2890 -154.6491 -30.5298 0.7967 -16.4185

JOB |

Energies

Energy Value Units
SCF Done: -1217.45579083 Eh
Zero-point correction 0.379410 Eh
Thermal correction to Energy 0.405650 Eh
Thermal correction to Enthalpy 0.406594 Eh
Thermal correction to Gibbs Free Energy 0.319760 Eh
Sum of electronic and zero-point Energies -1217.076381 Eh
Sum of electronic and thermal Energies -1217.050141 Eh
Sum of electronic and thermal Enthalpies -1217.049197 Eh
Sum of electronic and thermal Free Energies -1217.136031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6581 -1.1014 -0.5926 6.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6312 -162.2102 -153.7031 -4.2109 -0.9256 8.3801

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