GENERAL INFO

Title: 000231245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.67189040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0502 -1.0809 -0.5222 1.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3109 -131.8759 -131.3108 -16.3826 34.5160 -2.1327

JOB |

Energies

Energy Value Units
SCF Done: -1067.67173376 Eh
Zero-point correction 0.322514 Eh
Thermal correction to Energy 0.344440 Eh
Thermal correction to Enthalpy 0.345385 Eh
Thermal correction to Gibbs Free Energy 0.267146 Eh
Sum of electronic and zero-point Energies -1067.349220 Eh
Sum of electronic and thermal Energies -1067.327293 Eh
Sum of electronic and thermal Enthalpies -1067.326349 Eh
Sum of electronic and thermal Free Energies -1067.404588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0982 -1.1978 -0.0137 1.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9044 -133.8621 -134.2136 1.4612 35.8284 0.2601

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