GENERAL INFO

Title: 000152933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94570
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: -798.676944423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0919 -0.6441 -1.0167 1.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1858 -99.4888 -96.2441 1.9640 12.2429 -2.7321

JOB |

Energies

Energy Value Units
SCF Done: -798.676956497 Eh
Zero-point correction 0.223478 Eh
Thermal correction to Energy 0.238556 Eh
Thermal correction to Enthalpy 0.239500 Eh
Thermal correction to Gibbs Free Energy 0.179634 Eh
Sum of electronic and zero-point Energies -798.453478 Eh
Sum of electronic and thermal Energies -798.438400 Eh
Sum of electronic and thermal Enthalpies -798.437456 Eh
Sum of electronic and thermal Free Energies -798.497322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 -1.1234 -0.4344 1.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9760 -93.5670 -98.2856 -12.5846 0.0516 -3.1644

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