GENERAL INFO

Title: 000134514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74387
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: -798.700772235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4466 0.3398 -2.4813 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6224 -106.7177 -105.7353 -2.3590 2.7401 -2.1661

JOB |

Energies

Energy Value Units
SCF Done: -798.700789549 Eh
Zero-point correction 0.222962 Eh
Thermal correction to Energy 0.238415 Eh
Thermal correction to Enthalpy 0.239359 Eh
Thermal correction to Gibbs Free Energy 0.179176 Eh
Sum of electronic and zero-point Energies -798.477828 Eh
Sum of electronic and thermal Energies -798.462375 Eh
Sum of electronic and thermal Enthalpies -798.461430 Eh
Sum of electronic and thermal Free Energies -798.521614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5161 0.7201 2.3846 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5659 -106.2201 -106.5543 1.1032 1.1365 1.9627

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