GENERAL INFO

Title: 000207574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -799.819090248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0430 -3.8485 -1.7802 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6659 -93.1631 -97.6980 8.3748 2.4388 4.8128

JOB |

Energies

Energy Value Units
SCF Done: -799.819096667 Eh
Zero-point correction 0.245785 Eh
Thermal correction to Energy 0.261180 Eh
Thermal correction to Enthalpy 0.262124 Eh
Thermal correction to Gibbs Free Energy 0.200807 Eh
Sum of electronic and zero-point Energies -799.573311 Eh
Sum of electronic and thermal Energies -799.557917 Eh
Sum of electronic and thermal Enthalpies -799.556972 Eh
Sum of electronic and thermal Free Energies -799.618289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 -4.2383 0.0787 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6816 -90.4226 -100.6920 -7.7170 -1.9046 -2.4901

Report data Creative Commons License
This HTML file Creative Commons License