GENERAL INFO

Title: 000049321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -875.983008967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7123 0.5205 0.3256 1.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9184 -118.5982 -115.3352 -4.0651 0.5565 5.7058

JOB |

Energies

Energy Value Units
SCF Done: -875.983050028 Eh
Zero-point correction 0.256096 Eh
Thermal correction to Energy 0.273216 Eh
Thermal correction to Enthalpy 0.274161 Eh
Thermal correction to Gibbs Free Energy 0.210248 Eh
Sum of electronic and zero-point Energies -875.726954 Eh
Sum of electronic and thermal Energies -875.709834 Eh
Sum of electronic and thermal Enthalpies -875.708889 Eh
Sum of electronic and thermal Free Energies -875.772802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6365 -0.7350 -0.2995 1.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9166 -118.6305 -116.0200 1.9483 -0.0304 5.8556

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