GENERAL INFO

Title: 000005280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -798.898951363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3697 0.2749 -2.7368 6.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2773 -97.8297 -94.0437 2.8523 13.5267 -4.5266

JOB |

Energies

Energy Value Units
SCF Done: -798.898941851 Eh
Zero-point correction 0.238093 Eh
Thermal correction to Energy 0.253730 Eh
Thermal correction to Enthalpy 0.254674 Eh
Thermal correction to Gibbs Free Energy 0.193552 Eh
Sum of electronic and zero-point Energies -798.660849 Eh
Sum of electronic and thermal Energies -798.645212 Eh
Sum of electronic and thermal Enthalpies -798.644268 Eh
Sum of electronic and thermal Free Energies -798.705390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2796 0.0511 2.9196 6.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2940 -98.4634 -93.3664 -4.2316 11.8303 3.8723

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