GENERAL INFO

Title: 000149481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -914.235712125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7515 4.1711 -0.7248 4.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6764 -111.5558 -110.1620 -25.6634 -0.5121 1.6190

JOB |

Energies

Energy Value Units
SCF Done: -914.235723651 Eh
Zero-point correction 0.278928 Eh
Thermal correction to Energy 0.296496 Eh
Thermal correction to Enthalpy 0.297440 Eh
Thermal correction to Gibbs Free Energy 0.233974 Eh
Sum of electronic and zero-point Energies -913.956795 Eh
Sum of electronic and thermal Energies -913.939228 Eh
Sum of electronic and thermal Enthalpies -913.938284 Eh
Sum of electronic and thermal Free Energies -914.001750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7159 -4.0992 1.1131 4.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0445 -111.0225 -110.9584 25.7685 -1.5709 2.6347

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