GENERAL INFO

Title: 000133259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1254.38644328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9642 -2.4118 -0.6087 5.5525

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4579 -169.0888 -158.1827 11.4840 0.9179 -0.3615

JOB |

Energies

Energy Value Units
SCF Done: -1254.38635298 Eh
Zero-point correction 0.364800 Eh
Thermal correction to Energy 0.390098 Eh
Thermal correction to Enthalpy 0.391042 Eh
Thermal correction to Gibbs Free Energy 0.306618 Eh
Sum of electronic and zero-point Energies -1254.021553 Eh
Sum of electronic and thermal Energies -1253.996255 Eh
Sum of electronic and thermal Enthalpies -1253.995311 Eh
Sum of electronic and thermal Free Energies -1254.079735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9616 -2.4411 -0.5082 5.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3146 -169.4632 -158.2002 10.6983 -0.2544 0.6496

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