GENERAL INFO

Title: 000231864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
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: -1069.63038782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7809 4.4925 -0.7620 4.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6858 -122.7505 -145.2170 -5.1766 5.6145 1.7236

JOB |

Energies

Energy Value Units
SCF Done: -1069.63025775 Eh
Zero-point correction 0.337107 Eh
Thermal correction to Energy 0.357354 Eh
Thermal correction to Enthalpy 0.358298 Eh
Thermal correction to Gibbs Free Energy 0.285417 Eh
Sum of electronic and zero-point Energies -1069.293151 Eh
Sum of electronic and thermal Energies -1069.272904 Eh
Sum of electronic and thermal Enthalpies -1069.271960 Eh
Sum of electronic and thermal Free Energies -1069.344840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6482 -4.2441 0.8053 4.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5497 -125.6739 -145.2643 10.0273 -5.3252 2.5263

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