GENERAL INFO

Title: 000063118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 1
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: -841.058634833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4586 1.4853 0.6398 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0319 -122.1432 -112.0902 5.0843 0.6182 -2.7854

JOB |

Energies

Energy Value Units
SCF Done: -841.058738632 Eh
Zero-point correction 0.286330 Eh
Thermal correction to Energy 0.303926 Eh
Thermal correction to Enthalpy 0.304870 Eh
Thermal correction to Gibbs Free Energy 0.240836 Eh
Sum of electronic and zero-point Energies -840.772409 Eh
Sum of electronic and thermal Energies -840.754812 Eh
Sum of electronic and thermal Enthalpies -840.753868 Eh
Sum of electronic and thermal Free Energies -840.817903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4626 1.1743 -1.1067 2.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2942 -119.0919 -115.3160 -4.4761 2.0190 5.5082

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