GENERAL INFO

Title: 000220668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.180305614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0000 0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3912 -140.2753 -103.2351 0.0029 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -876.180305614 Eh
Zero-point correction 0.267826 Eh
Thermal correction to Energy 0.285922 Eh
Thermal correction to Enthalpy 0.286867 Eh
Thermal correction to Gibbs Free Energy 0.222108 Eh
Sum of electronic and zero-point Energies -875.912480 Eh
Sum of electronic and thermal Energies -875.894383 Eh
Sum of electronic and thermal Enthalpies -875.893439 Eh
Sum of electronic and thermal Free Energies -875.958198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0000 -0.0001 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3911 -140.2753 -103.2351 0.0016 0.0006 0.0001

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