GENERAL INFO

Title: 000295373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O4
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: -1146.19456771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7750 -6.8042 -2.1383 8.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5256 -139.1018 -149.9633 -6.0398 -2.7386 7.3092

JOB |

Energies

Energy Value Units
SCF Done: -1146.19456475 Eh
Zero-point correction 0.377569 Eh
Thermal correction to Energy 0.402451 Eh
Thermal correction to Enthalpy 0.403395 Eh
Thermal correction to Gibbs Free Energy 0.318715 Eh
Sum of electronic and zero-point Energies -1145.816996 Eh
Sum of electronic and thermal Energies -1145.792114 Eh
Sum of electronic and thermal Enthalpies -1145.791169 Eh
Sum of electronic and thermal Free Energies -1145.875850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7960 7.1209 0.0683 8.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7653 -138.0521 -153.2183 -7.5430 0.7086 -2.0579

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