GENERAL INFO

Title: 000146547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1292.44635528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 4.6093 0.0010 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2125 -155.3397 -169.2975 -0.0028 -12.6036 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1292.44635571 Eh
Zero-point correction 0.371601 Eh
Thermal correction to Energy 0.397395 Eh
Thermal correction to Enthalpy 0.398339 Eh
Thermal correction to Gibbs Free Energy 0.314229 Eh
Sum of electronic and zero-point Energies -1292.074755 Eh
Sum of electronic and thermal Energies -1292.048961 Eh
Sum of electronic and thermal Enthalpies -1292.048017 Eh
Sum of electronic and thermal Free Energies -1292.132127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 4.6093 0.0009 4.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3182 -154.2180 -169.1918 -0.0025 -12.7038 -0.0013

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