GENERAL INFO

Title: 000006828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -843.416901008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0504 0.0038 0.0009 3.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4150 -115.6881 -107.0730 0.0116 -0.0045 -5.6965

JOB |

Energies

Energy Value Units
SCF Done: -843.416868498 Eh
Zero-point correction 0.331148 Eh
Thermal correction to Energy 0.350364 Eh
Thermal correction to Enthalpy 0.351309 Eh
Thermal correction to Gibbs Free Energy 0.282010 Eh
Sum of electronic and zero-point Energies -843.085720 Eh
Sum of electronic and thermal Energies -843.066504 Eh
Sum of electronic and thermal Enthalpies -843.065560 Eh
Sum of electronic and thermal Free Energies -843.134859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -3.0503 -0.0008 3.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8533 -122.9309 -105.9099 -0.0003 4.5878 -0.0040

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