GENERAL INFO

Title: 000002400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 3 O 2
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: -1122.53498182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5538 3.6542 3.6628 5.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3981 -137.3180 -138.8882 -3.1676 10.3380 5.6422

JOB |

Energies

Energy Value Units
SCF Done: -1122.53490484 Eh
Zero-point correction 0.311104 Eh
Thermal correction to Energy 0.331816 Eh
Thermal correction to Enthalpy 0.332760 Eh
Thermal correction to Gibbs Free Energy 0.260988 Eh
Sum of electronic and zero-point Energies -1122.223801 Eh
Sum of electronic and thermal Energies -1122.203089 Eh
Sum of electronic and thermal Enthalpies -1122.202145 Eh
Sum of electronic and thermal Free Energies -1122.273917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1684 -4.1469 2.4597 5.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8750 -136.0010 -145.3359 -0.4315 -8.6015 -6.4846

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