GENERAL INFO

Title: 000268981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163992
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: -1069.66679192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6750 -2.9930 -4.1263 5.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7925 -134.7795 -141.4321 0.4119 4.5936 -7.2555

JOB |

Energies

Energy Value Units
SCF Done: -1069.66671993 Eh
Zero-point correction 0.338914 Eh
Thermal correction to Energy 0.359884 Eh
Thermal correction to Enthalpy 0.360828 Eh
Thermal correction to Gibbs Free Energy 0.287159 Eh
Sum of electronic and zero-point Energies -1069.327806 Eh
Sum of electronic and thermal Energies -1069.306836 Eh
Sum of electronic and thermal Enthalpies -1069.305892 Eh
Sum of electronic and thermal Free Energies -1069.379561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4011 4.8420 1.6834 5.1420

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0015 -143.1681 -134.4936 4.3935 -12.7151 -5.3123

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