GENERAL INFO

Title: 000245755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152217
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: -1146.06722165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5779 0.9493 0.3961 5.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3116 -138.1488 -148.1873 -2.4616 -10.6334 -7.0891

JOB |

Energies

Energy Value Units
SCF Done: -1146.06719953 Eh
Zero-point correction 0.374925 Eh
Thermal correction to Energy 0.399588 Eh
Thermal correction to Enthalpy 0.400532 Eh
Thermal correction to Gibbs Free Energy 0.318905 Eh
Sum of electronic and zero-point Energies -1145.692275 Eh
Sum of electronic and thermal Energies -1145.667612 Eh
Sum of electronic and thermal Enthalpies -1145.666668 Eh
Sum of electronic and thermal Free Energies -1145.748294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4644 0.9495 1.1858 5.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7395 -134.9899 -150.5794 4.4624 -8.1316 -0.9327

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