GENERAL INFO

Title: 000203215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -876.183787758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1783 -1.5444 1.7320 6.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4072 -104.1769 -113.8254 -11.8364 18.1267 0.6706

JOB |

Energies

Energy Value Units
SCF Done: -876.183768480 Eh
Zero-point correction 0.268674 Eh
Thermal correction to Energy 0.287557 Eh
Thermal correction to Enthalpy 0.288501 Eh
Thermal correction to Gibbs Free Energy 0.219927 Eh
Sum of electronic and zero-point Energies -875.915094 Eh
Sum of electronic and thermal Energies -875.896212 Eh
Sum of electronic and thermal Enthalpies -875.895268 Eh
Sum of electronic and thermal Free Energies -875.963842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0512 2.6343 0.0186 6.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5049 -109.2822 -105.7419 -23.6393 0.8536 -0.6255

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