GENERAL INFO

Title: 000081873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52685
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: -798.688827339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6510 -0.0184 -1.5624 1.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6303 -105.7231 -100.1716 -1.0096 5.0119 2.5069

JOB |

Energies

Energy Value Units
SCF Done: -798.688793226 Eh
Zero-point correction 0.222510 Eh
Thermal correction to Energy 0.237143 Eh
Thermal correction to Enthalpy 0.238087 Eh
Thermal correction to Gibbs Free Energy 0.180221 Eh
Sum of electronic and zero-point Energies -798.466284 Eh
Sum of electronic and thermal Energies -798.451650 Eh
Sum of electronic and thermal Enthalpies -798.450706 Eh
Sum of electronic and thermal Free Energies -798.508573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6086 0.0430 1.5785 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6811 -106.0868 -99.3431 0.6521 5.3447 -2.3789

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