GENERAL INFO

Title: 000082771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -918.479929555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2258 2.9686 -1.9075 3.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3722 -121.0657 -126.7291 -14.8524 4.8216 -5.2105

JOB |

Energies

Energy Value Units
SCF Done: -918.479943269 Eh
Zero-point correction 0.333993 Eh
Thermal correction to Energy 0.354417 Eh
Thermal correction to Enthalpy 0.355361 Eh
Thermal correction to Gibbs Free Energy 0.281971 Eh
Sum of electronic and zero-point Energies -918.145951 Eh
Sum of electronic and thermal Energies -918.125527 Eh
Sum of electronic and thermal Enthalpies -918.124582 Eh
Sum of electronic and thermal Free Energies -918.197973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2992 -3.4397 -0.7614 3.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9103 -117.8814 -129.2870 -16.3869 -0.6757 2.9098

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