GENERAL INFO

Title: 000185146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1121.69517003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7896 1.1759 0.6951 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1988 -136.6780 -140.8640 -4.8618 4.0860 -1.3473

JOB |

Energies

Energy Value Units
SCF Done: -1121.69522730 Eh
Zero-point correction 0.316315 Eh
Thermal correction to Energy 0.337585 Eh
Thermal correction to Enthalpy 0.338529 Eh
Thermal correction to Gibbs Free Energy 0.264596 Eh
Sum of electronic and zero-point Energies -1121.378912 Eh
Sum of electronic and thermal Energies -1121.357643 Eh
Sum of electronic and thermal Enthalpies -1121.356699 Eh
Sum of electronic and thermal Free Energies -1121.430632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8100 1.1804 0.5627 4.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7390 -136.7289 -140.7716 -4.4879 4.3899 -1.6493

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