GENERAL INFO

Title: 000213233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124933
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: -1184.04441582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8695 1.7585 -2.2527 4.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3095 -145.4192 -156.5953 22.1749 -13.7022 -14.1543

JOB |

Energies

Energy Value Units
SCF Done: -1184.04445352 Eh
Zero-point correction 0.369356 Eh
Thermal correction to Energy 0.392559 Eh
Thermal correction to Enthalpy 0.393503 Eh
Thermal correction to Gibbs Free Energy 0.316011 Eh
Sum of electronic and zero-point Energies -1183.675098 Eh
Sum of electronic and thermal Energies -1183.651895 Eh
Sum of electronic and thermal Enthalpies -1183.650951 Eh
Sum of electronic and thermal Free Energies -1183.728442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9333 2.6577 0.7787 4.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3318 -134.0297 -166.3284 -27.0510 0.2207 0.8780

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