GENERAL INFO

Title: 000280455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O5
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: -1141.65734660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -7.8359 0.0008 7.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3258 -134.0850 -143.4154 0.0055 0.0038 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1141.65734660 Eh
Zero-point correction 0.303359 Eh
Thermal correction to Energy 0.326303 Eh
Thermal correction to Enthalpy 0.327248 Eh
Thermal correction to Gibbs Free Energy 0.248019 Eh
Sum of electronic and zero-point Energies -1141.353987 Eh
Sum of electronic and thermal Energies -1141.331043 Eh
Sum of electronic and thermal Enthalpies -1141.330099 Eh
Sum of electronic and thermal Free Energies -1141.409327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -7.8359 -0.0008 7.8359

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3257 -134.2344 -143.4154 0.0000 0.0038 0.0010

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