GENERAL INFO

Title: 000167873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1141.66776401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2690 8.4957 -5.5940 10.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7549 -185.8456 -171.4710 44.0776 -22.4836 26.7759

JOB |

Energies

Energy Value Units
SCF Done: -1141.66775850 Eh
Zero-point correction 0.361815 Eh
Thermal correction to Energy 0.386609 Eh
Thermal correction to Enthalpy 0.387553 Eh
Thermal correction to Gibbs Free Energy 0.303134 Eh
Sum of electronic and zero-point Energies -1141.305944 Eh
Sum of electronic and thermal Energies -1141.281149 Eh
Sum of electronic and thermal Enthalpies -1141.280205 Eh
Sum of electronic and thermal Free Energies -1141.364624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4936 -8.0813 2.1667 9.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.7531 -162.9152 -159.5630 -13.2310 20.2055 10.6966

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