GENERAL INFO

Title: 000063694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1046.34448723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3579 -0.5127 1.8310 2.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9403 -129.1472 -141.1681 -3.1703 -12.4181 7.9283

JOB |

Energies

Energy Value Units
SCF Done: -1046.34445895 Eh
Zero-point correction 0.295181 Eh
Thermal correction to Energy 0.315386 Eh
Thermal correction to Enthalpy 0.316330 Eh
Thermal correction to Gibbs Free Energy 0.245224 Eh
Sum of electronic and zero-point Energies -1046.049278 Eh
Sum of electronic and thermal Energies -1046.029073 Eh
Sum of electronic and thermal Enthalpies -1046.028129 Eh
Sum of electronic and thermal Free Energies -1046.099235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3223 -0.3624 1.8923 2.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1548 -128.4290 -142.4626 -3.6192 -11.5868 6.5041

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