GENERAL INFO

Title: 000069158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42608
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: -874.825515533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1381 -0.4570 0.2267 0.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1282 -100.1669 -110.5567 -3.8294 5.5416 -9.8308

JOB |

Energies

Energy Value Units
SCF Done: -874.825542253 Eh
Zero-point correction 0.235862 Eh
Thermal correction to Energy 0.251681 Eh
Thermal correction to Enthalpy 0.252625 Eh
Thermal correction to Gibbs Free Energy 0.191575 Eh
Sum of electronic and zero-point Energies -874.589680 Eh
Sum of electronic and thermal Energies -874.573861 Eh
Sum of electronic and thermal Enthalpies -874.572917 Eh
Sum of electronic and thermal Free Energies -874.633967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1834 0.4938 0.0400 0.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7524 -95.4030 -116.7487 5.1386 -0.0481 -0.0580

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