GENERAL INFO

Title: 000102938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1196.85924979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2041 -0.9132 -1.9595 4.7273

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9941 -126.3618 -145.4778 7.5345 -4.9092 3.6018

JOB |

Energies

Energy Value Units
SCF Done: -1196.85922454 Eh
Zero-point correction 0.319066 Eh
Thermal correction to Energy 0.342444 Eh
Thermal correction to Enthalpy 0.343388 Eh
Thermal correction to Gibbs Free Energy 0.262481 Eh
Sum of electronic and zero-point Energies -1196.540158 Eh
Sum of electronic and thermal Energies -1196.516780 Eh
Sum of electronic and thermal Enthalpies -1196.515836 Eh
Sum of electronic and thermal Free Energies -1196.596744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0716 1.2803 2.0317 4.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4844 -129.5158 -144.9249 -16.7719 3.5595 5.0421

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