GENERAL INFO

Title: 000113543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1161.22914594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7988 6.7462 1.4690 9.6899

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5018 -137.3102 -143.8403 -10.8603 -13.3954 4.6196

JOB |

Energies

Energy Value Units
SCF Done: -1161.22913524 Eh
Zero-point correction 0.359621 Eh
Thermal correction to Energy 0.382805 Eh
Thermal correction to Enthalpy 0.383749 Eh
Thermal correction to Gibbs Free Energy 0.303431 Eh
Sum of electronic and zero-point Energies -1160.869514 Eh
Sum of electronic and thermal Energies -1160.846331 Eh
Sum of electronic and thermal Enthalpies -1160.845386 Eh
Sum of electronic and thermal Free Energies -1160.925704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1749 6.2578 -1.8057 9.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2498 -136.0794 -143.1893 10.1637 -12.5778 -6.3331

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