GENERAL INFO

Title: 000052272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34034
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: -874.806740687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4708 -2.0132 -0.0009 2.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6638 -104.2137 -116.5854 -10.6885 -0.0032 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -874.806741174 Eh
Zero-point correction 0.234980 Eh
Thermal correction to Energy 0.251400 Eh
Thermal correction to Enthalpy 0.252344 Eh
Thermal correction to Gibbs Free Energy 0.188197 Eh
Sum of electronic and zero-point Energies -874.571762 Eh
Sum of electronic and thermal Energies -874.555341 Eh
Sum of electronic and thermal Enthalpies -874.554397 Eh
Sum of electronic and thermal Free Energies -874.618544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4602 -2.0156 0.0009 2.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7182 -104.1472 -116.5853 10.8600 -0.0032 -0.0013

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