GENERAL INFO

Title: 000163118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -970.642466998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9781 -2.4655 -0.0008 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8330 -90.2623 -129.6368 -12.0775 0.0014 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -970.642449738 Eh
Zero-point correction 0.298798 Eh
Thermal correction to Energy 0.317971 Eh
Thermal correction to Enthalpy 0.318915 Eh
Thermal correction to Gibbs Free Energy 0.249999 Eh
Sum of electronic and zero-point Energies -970.343652 Eh
Sum of electronic and thermal Energies -970.324479 Eh
Sum of electronic and thermal Enthalpies -970.323535 Eh
Sum of electronic and thermal Free Energies -970.392451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2265 -2.3487 0.0001 3.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8351 -91.0572 -129.6367 -10.6242 0.0009 -0.0024

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