GENERAL INFO

Title: 000192633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114537
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: -767.327152456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5954 -1.1804 1.8867 6.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9925 -106.0393 -109.1192 16.0728 5.0762 0.5864

JOB |

Energies

Energy Value Units
SCF Done: -767.327154355 Eh
Zero-point correction 0.320698 Eh
Thermal correction to Energy 0.339097 Eh
Thermal correction to Enthalpy 0.340041 Eh
Thermal correction to Gibbs Free Energy 0.270786 Eh
Sum of electronic and zero-point Energies -767.006456 Eh
Sum of electronic and thermal Energies -766.988058 Eh
Sum of electronic and thermal Enthalpies -766.987113 Eh
Sum of electronic and thermal Free Energies -767.056368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5579 1.1726 -1.9990 6.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6369 -106.0053 -109.3294 -15.7533 -4.7516 0.8798

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