GENERAL INFO

Title: 000042547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -798.666550327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0347 2.9188 2.3689 3.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8180 -112.4451 -104.7087 0.4121 -4.9596 -15.5643

JOB |

Energies

Energy Value Units
SCF Done: -798.666559581 Eh
Zero-point correction 0.221175 Eh
Thermal correction to Energy 0.237477 Eh
Thermal correction to Enthalpy 0.238421 Eh
Thermal correction to Gibbs Free Energy 0.173131 Eh
Sum of electronic and zero-point Energies -798.445385 Eh
Sum of electronic and thermal Energies -798.429083 Eh
Sum of electronic and thermal Enthalpies -798.428139 Eh
Sum of electronic and thermal Free Energies -798.493428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5396 -3.7146 -0.2148 3.7598

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6067 -123.1549 -93.2881 5.2302 1.3401 -2.2058

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