GENERAL INFO

Title: 000192815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114434
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: -798.933614284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3651 -1.0364 0.0893 1.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7911 -92.4101 -99.0362 15.4751 -5.7483 -5.5810

JOB |

Energies

Energy Value Units
SCF Done: -798.933600848 Eh
Zero-point correction 0.235563 Eh
Thermal correction to Energy 0.252434 Eh
Thermal correction to Enthalpy 0.253378 Eh
Thermal correction to Gibbs Free Energy 0.189485 Eh
Sum of electronic and zero-point Energies -798.698038 Eh
Sum of electronic and thermal Energies -798.681167 Eh
Sum of electronic and thermal Enthalpies -798.680223 Eh
Sum of electronic and thermal Free Energies -798.744115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3418 -1.0703 -0.0124 1.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8311 -92.0343 -100.2336 -16.3775 -4.5314 4.3702

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