GENERAL INFO

Title: 000017336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11791
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: -798.902171452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1585 1.2715 0.7816 2.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5216 -97.4399 -99.7525 6.3339 -8.5555 -4.6072

JOB |

Energies

Energy Value Units
SCF Done: -798.902167547 Eh
Zero-point correction 0.235675 Eh
Thermal correction to Energy 0.252221 Eh
Thermal correction to Enthalpy 0.253166 Eh
Thermal correction to Gibbs Free Energy 0.191461 Eh
Sum of electronic and zero-point Energies -798.666492 Eh
Sum of electronic and thermal Energies -798.649946 Eh
Sum of electronic and thermal Enthalpies -798.649002 Eh
Sum of electronic and thermal Free Energies -798.710707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9352 1.6108 -0.7395 2.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1127 -99.2175 -101.7719 -5.3932 -7.4925 2.3043

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