GENERAL INFO

Title: 000231112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3
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: -991.295208805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 6.5814 -0.5580 6.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4591 -156.5213 -119.8098 1.4010 -2.7186 18.6412

JOB |

Energies

Energy Value Units
SCF Done: -991.295242433 Eh
Zero-point correction 0.295152 Eh
Thermal correction to Energy 0.314795 Eh
Thermal correction to Enthalpy 0.315739 Eh
Thermal correction to Gibbs Free Energy 0.245336 Eh
Sum of electronic and zero-point Energies -991.000090 Eh
Sum of electronic and thermal Energies -990.980447 Eh
Sum of electronic and thermal Enthalpies -990.979503 Eh
Sum of electronic and thermal Free Energies -991.049906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5452 -6.6200 0.4063 6.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2939 -158.5322 -118.9031 1.7631 0.8299 17.1601

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