GENERAL INFO

Title: 000154061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1217.25142657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1195 1.3788 1.1057 4.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3757 -136.8410 -166.8745 20.0400 -0.3390 -1.8699

JOB |

Energies

Energy Value Units
SCF Done: -1217.25143266 Eh
Zero-point correction 0.367498 Eh
Thermal correction to Energy 0.392366 Eh
Thermal correction to Enthalpy 0.393310 Eh
Thermal correction to Gibbs Free Energy 0.309674 Eh
Sum of electronic and zero-point Energies -1216.883934 Eh
Sum of electronic and thermal Energies -1216.859067 Eh
Sum of electronic and thermal Enthalpies -1216.858123 Eh
Sum of electronic and thermal Free Energies -1216.941758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3789 0.6957 -0.6566 4.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1873 -141.8549 -165.7619 -7.7708 -11.1336 3.5404

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