GENERAL INFO

Title: 000176962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105273
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: -798.656457449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1772 -0.0593 1.4924 2.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1749 -75.4854 -103.3037 9.8438 -7.6411 -0.5802

JOB |

Energies

Energy Value Units
SCF Done: -798.656455320 Eh
Zero-point correction 0.223840 Eh
Thermal correction to Energy 0.238205 Eh
Thermal correction to Enthalpy 0.239149 Eh
Thermal correction to Gibbs Free Energy 0.182709 Eh
Sum of electronic and zero-point Energies -798.432616 Eh
Sum of electronic and thermal Energies -798.418251 Eh
Sum of electronic and thermal Enthalpies -798.417306 Eh
Sum of electronic and thermal Free Energies -798.473747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1867 -0.0357 1.4792 2.6402

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2192 -75.7895 -103.4959 10.4207 -7.3862 -0.2417

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