GENERAL INFO

Title: 000207433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123569
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: -799.811427986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7616 2.4868 0.5250 3.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3442 -90.2434 -99.0519 0.1775 -0.1955 3.4311

JOB |

Energies

Energy Value Units
SCF Done: -799.811450485 Eh
Zero-point correction 0.244676 Eh
Thermal correction to Energy 0.260570 Eh
Thermal correction to Enthalpy 0.261514 Eh
Thermal correction to Gibbs Free Energy 0.198726 Eh
Sum of electronic and zero-point Energies -799.566775 Eh
Sum of electronic and thermal Energies -799.550880 Eh
Sum of electronic and thermal Enthalpies -799.549936 Eh
Sum of electronic and thermal Free Energies -799.612725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -2.4905 0.4155 3.0923

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9697 -90.0988 -99.2953 0.5799 0.0613 -3.0422

Report data Creative Commons License
This HTML file Creative Commons License