GENERAL INFO

Title: 000282976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180617
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: -1069.63759556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2224 -0.8119 0.1283 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8895 -133.7796 -151.5954 21.2166 3.0601 1.0265

JOB |

Energies

Energy Value Units
SCF Done: -1069.63759523 Eh
Zero-point correction 0.338305 Eh
Thermal correction to Energy 0.359774 Eh
Thermal correction to Enthalpy 0.360719 Eh
Thermal correction to Gibbs Free Energy 0.284984 Eh
Sum of electronic and zero-point Energies -1069.299291 Eh
Sum of electronic and thermal Energies -1069.277821 Eh
Sum of electronic and thermal Enthalpies -1069.276877 Eh
Sum of electronic and thermal Free Energies -1069.352611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2104 -0.8731 0.1226 4.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3776 -134.3390 -151.6090 20.7732 2.9850 0.8878

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