GENERAL INFO

Title: 000047104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -917.373838061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6378 -2.1434 -0.6739 2.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6894 -119.5358 -128.3975 3.3975 2.7528 -1.4499

JOB |

Energies

Energy Value Units
SCF Done: -917.373832286 Eh
Zero-point correction 0.314389 Eh
Thermal correction to Energy 0.333368 Eh
Thermal correction to Enthalpy 0.334313 Eh
Thermal correction to Gibbs Free Energy 0.265284 Eh
Sum of electronic and zero-point Energies -917.059444 Eh
Sum of electronic and thermal Energies -917.040464 Eh
Sum of electronic and thermal Enthalpies -917.039520 Eh
Sum of electronic and thermal Free Energies -917.108548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6248 2.1732 0.6063 2.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5142 -119.4350 -128.4046 -3.1446 -2.1265 -1.6709

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