GENERAL INFO

Title: 000285640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O3
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: -1069.76428976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8046 -2.9263 -3.9260 6.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0224 -139.0538 -164.2675 -10.9357 -12.1310 -13.0114

JOB |

Energies

Energy Value Units
SCF Done: -1069.76423817 Eh
Zero-point correction 0.348135 Eh
Thermal correction to Energy 0.371802 Eh
Thermal correction to Enthalpy 0.372746 Eh
Thermal correction to Gibbs Free Energy 0.292677 Eh
Sum of electronic and zero-point Energies -1069.416103 Eh
Sum of electronic and thermal Energies -1069.392436 Eh
Sum of electronic and thermal Enthalpies -1069.391492 Eh
Sum of electronic and thermal Free Energies -1069.471561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2434 -5.2128 0.8685 6.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1869 -165.5450 -141.7651 14.3270 -1.5299 12.8847

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