GENERAL INFO

Title: 000149265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -1120.40734357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8914 -3.8755 -1.1804 7.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7991 -152.6629 -130.9260 16.6981 8.2077 -13.1952

JOB |

Energies

Energy Value Units
SCF Done: -1120.40733322 Eh
Zero-point correction 0.291487 Eh
Thermal correction to Energy 0.312702 Eh
Thermal correction to Enthalpy 0.313646 Eh
Thermal correction to Gibbs Free Energy 0.237104 Eh
Sum of electronic and zero-point Energies -1120.115846 Eh
Sum of electronic and thermal Energies -1120.094631 Eh
Sum of electronic and thermal Enthalpies -1120.093687 Eh
Sum of electronic and thermal Free Energies -1120.170230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2713 -2.8823 -1.8648 7.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3088 -145.8406 -132.9865 18.9445 9.8234 -13.6219

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