GENERAL INFO

Title: 000033028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -1007.05306856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9442 -4.5656 1.2299 6.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2770 -142.3001 -132.1803 8.3597 -7.7131 3.4081

JOB |

Energies

Energy Value Units
SCF Done: -1007.05307428 Eh
Zero-point correction 0.267865 Eh
Thermal correction to Energy 0.286219 Eh
Thermal correction to Enthalpy 0.287163 Eh
Thermal correction to Gibbs Free Energy 0.220181 Eh
Sum of electronic and zero-point Energies -1006.785209 Eh
Sum of electronic and thermal Energies -1006.766856 Eh
Sum of electronic and thermal Enthalpies -1006.765912 Eh
Sum of electronic and thermal Free Energies -1006.832893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7147 -4.8694 0.9277 6.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3180 -143.4401 -132.0625 7.7395 -5.2380 2.6065

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