GENERAL INFO

Title: 000004763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4723
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: -798.699604783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4565 -0.1787 0.0042 1.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3021 -95.3701 -111.5712 -6.1805 -0.4044 0.1977

JOB |

Energies

Energy Value Units
SCF Done: -798.699579087 Eh
Zero-point correction 0.223377 Eh
Thermal correction to Energy 0.237505 Eh
Thermal correction to Enthalpy 0.238450 Eh
Thermal correction to Gibbs Free Energy 0.182524 Eh
Sum of electronic and zero-point Energies -798.476202 Eh
Sum of electronic and thermal Energies -798.462074 Eh
Sum of electronic and thermal Enthalpies -798.461130 Eh
Sum of electronic and thermal Free Energies -798.517055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4489 0.2306 -0.0054 1.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6958 -95.8302 -111.5723 6.1862 0.2109 -0.2061

Report data Creative Commons License
This HTML file Creative Commons License