GENERAL INFO

Title: 000244154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147181
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: -994.692148988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8036 0.5009 -2.7422 4.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9025 -147.2356 -131.8265 -17.3830 6.6764 15.3372

JOB |

Energies

Energy Value Units
SCF Done: -994.692062882 Eh
Zero-point correction 0.347577 Eh
Thermal correction to Energy 0.369238 Eh
Thermal correction to Enthalpy 0.370182 Eh
Thermal correction to Gibbs Free Energy 0.293778 Eh
Sum of electronic and zero-point Energies -994.344486 Eh
Sum of electronic and thermal Energies -994.322825 Eh
Sum of electronic and thermal Enthalpies -994.321881 Eh
Sum of electronic and thermal Free Energies -994.398285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9155 -1.1947 -2.3401 4.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3998 -153.7669 -126.7500 -16.4978 -2.2864 -10.9947

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