GENERAL INFO

Title: 000021084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -875.943260053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3452 -2.4640 -0.0038 3.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3942 -109.9547 -105.6971 -22.2017 0.0277 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -875.943263480 Eh
Zero-point correction 0.255982 Eh
Thermal correction to Energy 0.272452 Eh
Thermal correction to Enthalpy 0.273396 Eh
Thermal correction to Gibbs Free Energy 0.209005 Eh
Sum of electronic and zero-point Energies -875.687282 Eh
Sum of electronic and thermal Energies -875.670812 Eh
Sum of electronic and thermal Enthalpies -875.669867 Eh
Sum of electronic and thermal Free Energies -875.734259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3681 -2.4419 -0.0076 3.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4461 -110.3879 -105.6970 -21.9805 -0.0060 -0.0121

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