GENERAL INFO

Title: 000181292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -874.766629959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9287 -1.2542 1.7917 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0627 -101.1851 -112.2745 8.1117 2.0311 5.6959

JOB |

Energies

Energy Value Units
SCF Done: -874.766610521 Eh
Zero-point correction 0.233836 Eh
Thermal correction to Energy 0.250387 Eh
Thermal correction to Enthalpy 0.251331 Eh
Thermal correction to Gibbs Free Energy 0.189047 Eh
Sum of electronic and zero-point Energies -874.532775 Eh
Sum of electronic and thermal Energies -874.516224 Eh
Sum of electronic and thermal Enthalpies -874.515280 Eh
Sum of electronic and thermal Free Energies -874.577563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8240 -1.4217 1.7763 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2032 -102.3470 -112.4891 6.9044 2.3759 5.2401

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