GENERAL INFO

Title: 000216562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O5
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: -1104.79723612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 0.4699 0.1988 0.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1352 -145.6485 -136.6826 4.6544 1.9597 -1.3078

JOB |

Energies

Energy Value Units
SCF Done: -1104.79714084 Eh
Zero-point correction 0.318864 Eh
Thermal correction to Energy 0.341404 Eh
Thermal correction to Enthalpy 0.342349 Eh
Thermal correction to Gibbs Free Energy 0.265333 Eh
Sum of electronic and zero-point Energies -1104.478277 Eh
Sum of electronic and thermal Energies -1104.455736 Eh
Sum of electronic and thermal Enthalpies -1104.454792 Eh
Sum of electronic and thermal Free Energies -1104.531808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4980 0.3535 0.2554 0.6619

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9184 -142.2337 -137.1524 9.6112 1.9708 -1.8434

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