GENERAL INFO

Title: 000053736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -767.305149626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3366 1.3682 -0.0946 1.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3315 -104.1793 -109.6638 0.2452 -0.3434 0.0664

JOB |

Energies

Energy Value Units
SCF Done: -767.305147241 Eh
Zero-point correction 0.322116 Eh
Thermal correction to Energy 0.339370 Eh
Thermal correction to Enthalpy 0.340315 Eh
Thermal correction to Gibbs Free Energy 0.276583 Eh
Sum of electronic and zero-point Energies -766.983031 Eh
Sum of electronic and thermal Energies -766.965777 Eh
Sum of electronic and thermal Enthalpies -766.964833 Eh
Sum of electronic and thermal Free Energies -767.028564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 -1.3678 0.0869 1.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3293 -104.2097 -109.6547 -0.1973 0.3162 0.0226

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