GENERAL INFO

Title: 000090615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65211
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: -798.760712102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8244 -3.5046 1.9412 7.0692

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2329 -95.4551 -98.6595 -0.4518 2.4401 -7.8055

JOB |

Energies

Energy Value Units
SCF Done: -798.760721904 Eh
Zero-point correction 0.236353 Eh
Thermal correction to Energy 0.252545 Eh
Thermal correction to Enthalpy 0.253490 Eh
Thermal correction to Gibbs Free Energy 0.191139 Eh
Sum of electronic and zero-point Energies -798.524369 Eh
Sum of electronic and thermal Energies -798.508177 Eh
Sum of electronic and thermal Enthalpies -798.507232 Eh
Sum of electronic and thermal Free Energies -798.569583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6942 -3.5112 -2.2833 7.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8702 -93.1875 -100.0349 0.3006 1.4720 7.2423

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