GENERAL INFO

Title: 000124277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 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: -1314.45530605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4910 1.2078 1.6147 8.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4706 -171.4347 -167.6073 21.5914 -9.6833 -0.7871

JOB |

Energies

Energy Value Units
SCF Done: -1314.45531899 Eh
Zero-point correction 0.390173 Eh
Thermal correction to Energy 0.415792 Eh
Thermal correction to Enthalpy 0.416736 Eh
Thermal correction to Gibbs Free Energy 0.335587 Eh
Sum of electronic and zero-point Energies -1314.065146 Eh
Sum of electronic and thermal Energies -1314.039527 Eh
Sum of electronic and thermal Enthalpies -1314.038583 Eh
Sum of electronic and thermal Free Energies -1314.119732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4969 1.0157 1.7130 8.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1579 -172.5636 -167.8356 21.4890 -9.9189 -0.2525

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