GENERAL INFO

Title: 000088698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2 O 3
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: -991.356433928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 -0.3364 0.0008 0.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7590 -106.8681 -132.9272 0.0049 -0.0254 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -991.356433927 Eh
Zero-point correction 0.294322 Eh
Thermal correction to Energy 0.314965 Eh
Thermal correction to Enthalpy 0.315909 Eh
Thermal correction to Gibbs Free Energy 0.242579 Eh
Sum of electronic and zero-point Energies -991.062112 Eh
Sum of electronic and thermal Energies -991.041469 Eh
Sum of electronic and thermal Enthalpies -991.040525 Eh
Sum of electronic and thermal Free Energies -991.113855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -0.3364 0.0008 0.3365

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7592 -106.8384 -132.9272 0.0150 -0.0254 0.0003

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