GENERAL INFO

Title: 000188344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 3 O 5
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: -1276.54955520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5880 4.5766 0.6738 4.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2779 -177.0543 -151.1658 0.2989 -3.6319 -6.7648

JOB |

Energies

Energy Value Units
SCF Done: -1276.54940679 Eh
Zero-point correction 0.400280 Eh
Thermal correction to Energy 0.424534 Eh
Thermal correction to Enthalpy 0.425478 Eh
Thermal correction to Gibbs Free Energy 0.344093 Eh
Sum of electronic and zero-point Energies -1276.149127 Eh
Sum of electronic and thermal Energies -1276.124873 Eh
Sum of electronic and thermal Enthalpies -1276.123928 Eh
Sum of electronic and thermal Free Energies -1276.205314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9215 3.0631 3.2931 4.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7721 -165.6250 -162.8431 5.2578 0.5244 -14.4783

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