GENERAL INFO

Title: 000063382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43745
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: -841.060325163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6764 1.5562 -0.1076 2.2899

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7754 -122.7676 -112.3083 4.7294 0.2810 0.5826

JOB |

Energies

Energy Value Units
SCF Done: -841.060331250 Eh
Zero-point correction 0.285781 Eh
Thermal correction to Energy 0.302808 Eh
Thermal correction to Enthalpy 0.303753 Eh
Thermal correction to Gibbs Free Energy 0.240820 Eh
Sum of electronic and zero-point Energies -840.774551 Eh
Sum of electronic and thermal Energies -840.757523 Eh
Sum of electronic and thermal Enthalpies -840.756579 Eh
Sum of electronic and thermal Free Energies -840.819511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6751 1.4802 0.4962 2.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0727 -121.8286 -113.3332 -4.5333 -0.7513 -3.1843

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