GENERAL INFO

Title: 000168664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1158.76396992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5197 4.1549 -4.7332 7.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0554 -155.2522 -147.3843 19.6199 -6.5096 7.8022

JOB |

Energies

Energy Value Units
SCF Done: -1158.76400256 Eh
Zero-point correction 0.313527 Eh
Thermal correction to Energy 0.334531 Eh
Thermal correction to Enthalpy 0.335475 Eh
Thermal correction to Gibbs Free Energy 0.263827 Eh
Sum of electronic and zero-point Energies -1158.450476 Eh
Sum of electronic and thermal Energies -1158.429471 Eh
Sum of electronic and thermal Enthalpies -1158.428527 Eh
Sum of electronic and thermal Free Energies -1158.500175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5585 -3.8737 4.9386 7.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5531 -155.1597 -147.0793 -18.5919 7.8100 7.8264

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