GENERAL INFO

Title: 000181777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -953.185769223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8686 0.6137 0.0080 3.9170

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7353 -119.9353 -126.4081 -8.6773 -0.1525 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -953.185768257 Eh
Zero-point correction 0.286681 Eh
Thermal correction to Energy 0.306769 Eh
Thermal correction to Enthalpy 0.307713 Eh
Thermal correction to Gibbs Free Energy 0.234375 Eh
Sum of electronic and zero-point Energies -952.899087 Eh
Sum of electronic and thermal Energies -952.878999 Eh
Sum of electronic and thermal Enthalpies -952.878055 Eh
Sum of electronic and thermal Free Energies -952.951393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8716 0.5945 0.0032 3.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8750 -120.0394 -126.4090 -8.7961 -0.0157 0.0032

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