GENERAL INFO

Title: 000092946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59647
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: -876.199859873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6723 1.1249 -4.3234 5.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0944 -102.4627 -106.0843 -1.6251 -3.0643 -0.1266

JOB |

Energies

Energy Value Units
SCF Done: -876.199846208 Eh
Zero-point correction 0.269302 Eh
Thermal correction to Energy 0.288148 Eh
Thermal correction to Enthalpy 0.289092 Eh
Thermal correction to Gibbs Free Energy 0.219026 Eh
Sum of electronic and zero-point Energies -875.930544 Eh
Sum of electronic and thermal Energies -875.911698 Eh
Sum of electronic and thermal Enthalpies -875.910754 Eh
Sum of electronic and thermal Free Energies -875.980820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8455 1.3252 4.1527 5.2055

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2397 -102.7260 -106.6706 1.7463 -2.2020 -0.2845

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