GENERAL INFO

Title: 000206220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O2
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: -994.697561411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9612 3.1080 0.5268 6.7433

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6566 -126.3113 -138.3079 -17.1939 -1.1964 -0.3172

JOB |

Energies

Energy Value Units
SCF Done: -994.697614419 Eh
Zero-point correction 0.351864 Eh
Thermal correction to Energy 0.370816 Eh
Thermal correction to Enthalpy 0.371760 Eh
Thermal correction to Gibbs Free Energy 0.304789 Eh
Sum of electronic and zero-point Energies -994.345750 Eh
Sum of electronic and thermal Energies -994.326799 Eh
Sum of electronic and thermal Enthalpies -994.325855 Eh
Sum of electronic and thermal Free Energies -994.392826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0663 -2.8761 -0.6349 6.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9046 -125.1636 -138.3293 17.7366 1.5891 -0.0908

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