GENERAL INFO

Title: 000295541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O2
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: -1108.78021320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -1.2230 0.0003 1.2230

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5809 -156.9265 -140.0259 -0.0043 -17.6834 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1108.78023586 Eh
Zero-point correction 0.361771 Eh
Thermal correction to Energy 0.385275 Eh
Thermal correction to Enthalpy 0.386219 Eh
Thermal correction to Gibbs Free Energy 0.305653 Eh
Sum of electronic and zero-point Energies -1108.418465 Eh
Sum of electronic and thermal Energies -1108.394961 Eh
Sum of electronic and thermal Enthalpies -1108.394017 Eh
Sum of electronic and thermal Free Energies -1108.474582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 1.2231 1.2231

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6382 -138.9719 -157.2160 -19.2355 -0.0010 -0.0001

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