GENERAL INFO

Title: 000004014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -913.966792299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9103 -2.2087 0.6900 3.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1327 -101.0935 -119.5323 -21.3335 2.1573 4.1145

JOB |

Energies

Energy Value Units
SCF Done: -913.966779899 Eh
Zero-point correction 0.259017 Eh
Thermal correction to Energy 0.278109 Eh
Thermal correction to Enthalpy 0.279054 Eh
Thermal correction to Gibbs Free Energy 0.208091 Eh
Sum of electronic and zero-point Energies -913.707762 Eh
Sum of electronic and thermal Energies -913.688671 Eh
Sum of electronic and thermal Enthalpies -913.687726 Eh
Sum of electronic and thermal Free Energies -913.758689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8881 -2.2597 0.5761 3.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4616 -102.6819 -118.5330 -21.9165 -0.8796 4.5334

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