GENERAL INFO

Title: 000063395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43734
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: -841.060253205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 1.5600 0.4067 2.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6822 -122.7732 -111.6384 4.7719 1.3015 -2.0567

JOB |

Energies

Energy Value Units
SCF Done: -841.060209751 Eh
Zero-point correction 0.285908 Eh
Thermal correction to Energy 0.303803 Eh
Thermal correction to Enthalpy 0.304747 Eh
Thermal correction to Gibbs Free Energy 0.239228 Eh
Sum of electronic and zero-point Energies -840.774302 Eh
Sum of electronic and thermal Energies -840.756407 Eh
Sum of electronic and thermal Enthalpies -840.755463 Eh
Sum of electronic and thermal Free Energies -840.820981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4663 1.5349 0.4599 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8353 -121.7864 -112.7630 -4.4132 -1.3292 -3.9590

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