GENERAL INFO

Title: 000134613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72387
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: -914.032075871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7874 0.8333 -3.3761 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2227 -110.0583 -102.7032 0.6828 -0.2686 12.9311

JOB |

Energies

Energy Value Units
SCF Done: -914.032051519 Eh
Zero-point correction 0.261589 Eh
Thermal correction to Energy 0.279564 Eh
Thermal correction to Enthalpy 0.280508 Eh
Thermal correction to Gibbs Free Energy 0.215294 Eh
Sum of electronic and zero-point Energies -913.770463 Eh
Sum of electronic and thermal Energies -913.752487 Eh
Sum of electronic and thermal Enthalpies -913.751543 Eh
Sum of electronic and thermal Free Energies -913.816758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8855 -0.9560 -3.2891 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2561 -110.8389 -101.6725 0.4413 0.4677 -12.3878

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