GENERAL INFO

Title: 000182516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 4
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: -1201.44417809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1156 -1.8144 0.5895 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5222 -134.9478 -152.8881 -2.1518 2.3809 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -1201.44411695 Eh
Zero-point correction 0.396683 Eh
Thermal correction to Energy 0.419763 Eh
Thermal correction to Enthalpy 0.420707 Eh
Thermal correction to Gibbs Free Energy 0.341749 Eh
Sum of electronic and zero-point Energies -1201.047434 Eh
Sum of electronic and thermal Energies -1201.024354 Eh
Sum of electronic and thermal Enthalpies -1201.023410 Eh
Sum of electronic and thermal Free Energies -1201.102367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0451 1.8387 -0.7432 2.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3313 -135.1252 -152.8334 2.0299 -2.4135 -1.2308

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