GENERAL INFO

Title: 000146025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -875.194824917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4444 -0.2238 0.6418 1.5964

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0992 -91.7888 -97.7909 -4.2200 -2.1567 0.5996

JOB |

Energies

Energy Value Units
SCF Done: -875.194798387 Eh
Zero-point correction 0.256632 Eh
Thermal correction to Energy 0.274084 Eh
Thermal correction to Enthalpy 0.275028 Eh
Thermal correction to Gibbs Free Energy 0.209890 Eh
Sum of electronic and zero-point Energies -874.938167 Eh
Sum of electronic and thermal Energies -874.920715 Eh
Sum of electronic and thermal Enthalpies -874.919771 Eh
Sum of electronic and thermal Free Energies -874.984908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4640 0.2258 0.7538 1.6620

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9697 -91.8617 -97.8045 -3.8463 2.0097 -0.0619

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