GENERAL INFO

Title: 000148107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1254.11812922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4877 6.4383 9.5951 12.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1931 -163.8578 -151.8363 17.2275 -1.2835 3.0966

JOB |

Energies

Energy Value Units
SCF Done: -1254.11816936 Eh
Zero-point correction 0.354331 Eh
Thermal correction to Energy 0.377393 Eh
Thermal correction to Enthalpy 0.378337 Eh
Thermal correction to Gibbs Free Energy 0.300454 Eh
Sum of electronic and zero-point Energies -1253.763838 Eh
Sum of electronic and thermal Energies -1253.740777 Eh
Sum of electronic and thermal Enthalpies -1253.739833 Eh
Sum of electronic and thermal Free Energies -1253.817716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4235 11.5731 0.3914 12.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8025 -150.8406 -164.3797 -9.0387 -16.4317 -5.2263

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