GENERAL INFO

Title: 000041666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27284
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: -1121.66310698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8588 -0.1532 -2.5365 5.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1913 -135.9092 -135.2826 24.5084 -2.2174 -12.3477

JOB |

Energies

Energy Value Units
SCF Done: -1121.66308081 Eh
Zero-point correction 0.310487 Eh
Thermal correction to Energy 0.333360 Eh
Thermal correction to Enthalpy 0.334304 Eh
Thermal correction to Gibbs Free Energy 0.254693 Eh
Sum of electronic and zero-point Energies -1121.352594 Eh
Sum of electronic and thermal Energies -1121.329721 Eh
Sum of electronic and thermal Enthalpies -1121.328776 Eh
Sum of electronic and thermal Free Energies -1121.408388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7976 -1.6966 -2.0444 5.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1915 -122.9103 -147.0340 18.5210 -16.8899 -0.5546

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