GENERAL INFO

Title: 000207172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O3
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: -1184.04585002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1521 1.5378 1.4209 3.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8091 -159.7402 -131.9580 8.7304 23.7977 15.2592

JOB |

Energies

Energy Value Units
SCF Done: -1184.04584104 Eh
Zero-point correction 0.368494 Eh
Thermal correction to Energy 0.393331 Eh
Thermal correction to Enthalpy 0.394275 Eh
Thermal correction to Gibbs Free Energy 0.308626 Eh
Sum of electronic and zero-point Energies -1183.677347 Eh
Sum of electronic and thermal Energies -1183.652510 Eh
Sum of electronic and thermal Enthalpies -1183.651566 Eh
Sum of electronic and thermal Free Energies -1183.737215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1942 -1.8299 0.8750 3.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3715 -126.8922 -166.2053 -25.0608 -0.1138 -1.9038

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