GENERAL INFO

Title: 000000910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 4
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: -835.764176209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6703 -2.7663 0.1275 4.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5874 -89.2530 -105.8794 -12.2873 -1.0442 1.9479

JOB |

Energies

Energy Value Units
SCF Done: -835.764185563 Eh
Zero-point correction 0.220426 Eh
Thermal correction to Energy 0.236556 Eh
Thermal correction to Enthalpy 0.237500 Eh
Thermal correction to Gibbs Free Energy 0.175365 Eh
Sum of electronic and zero-point Energies -835.543759 Eh
Sum of electronic and thermal Energies -835.527630 Eh
Sum of electronic and thermal Enthalpies -835.526686 Eh
Sum of electronic and thermal Free Energies -835.588820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6465 2.7504 -0.5263 4.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4918 -88.7037 -106.0048 12.3971 0.5795 0.9701

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