GENERAL INFO

Title: 000050386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32909
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: -798.664395714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7161 -3.1707 0.4686 5.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2297 -92.5891 -103.6219 -1.3531 -1.2741 -3.2226

JOB |

Energies

Energy Value Units
SCF Done: -798.664390897 Eh
Zero-point correction 0.221336 Eh
Thermal correction to Energy 0.237025 Eh
Thermal correction to Enthalpy 0.237969 Eh
Thermal correction to Gibbs Free Energy 0.177442 Eh
Sum of electronic and zero-point Energies -798.443055 Eh
Sum of electronic and thermal Energies -798.427366 Eh
Sum of electronic and thermal Enthalpies -798.426422 Eh
Sum of electronic and thermal Free Energies -798.486949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8058 3.0622 -0.2047 5.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0270 -91.9673 -104.1727 0.9464 1.0096 -2.1479

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