GENERAL INFO

Title: 000048908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30070
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: -918.555947900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9091 0.6312 2.8010 4.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2685 -123.3798 -120.5194 -0.0139 -8.1350 -3.6657

JOB |

Energies

Energy Value Units
SCF Done: -918.555954303 Eh
Zero-point correction 0.335091 Eh
Thermal correction to Energy 0.355551 Eh
Thermal correction to Enthalpy 0.356495 Eh
Thermal correction to Gibbs Free Energy 0.283824 Eh
Sum of electronic and zero-point Energies -918.220864 Eh
Sum of electronic and thermal Energies -918.200403 Eh
Sum of electronic and thermal Enthalpies -918.199459 Eh
Sum of electronic and thermal Free Energies -918.272130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8364 -0.9605 2.7822 4.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9506 -118.0228 -124.2328 9.8975 -6.0122 -4.9219

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