GENERAL INFO

Title: 000122071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1216.36941683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5321 1.5853 -0.4617 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5837 -152.3174 -153.4527 -10.5145 -3.2197 -0.9009

JOB |

Energies

Energy Value Units
SCF Done: -1216.36942328 Eh
Zero-point correction 0.361655 Eh
Thermal correction to Energy 0.386357 Eh
Thermal correction to Enthalpy 0.387302 Eh
Thermal correction to Gibbs Free Energy 0.303978 Eh
Sum of electronic and zero-point Energies -1216.007768 Eh
Sum of electronic and thermal Energies -1215.983066 Eh
Sum of electronic and thermal Enthalpies -1215.982122 Eh
Sum of electronic and thermal Free Energies -1216.065445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5567 1.5652 0.4479 2.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8481 -152.7723 -153.5232 10.7367 -3.3521 0.9264

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