GENERAL INFO

Title: 000117191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -802.503711218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5158 1.7711 -4.2276 4.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5881 -93.4191 -106.2403 3.4544 -4.5230 1.0350

JOB |

Energies

Energy Value Units
SCF Done: -802.503753068 Eh
Zero-point correction 0.303021 Eh
Thermal correction to Energy 0.322469 Eh
Thermal correction to Enthalpy 0.323413 Eh
Thermal correction to Gibbs Free Energy 0.252382 Eh
Sum of electronic and zero-point Energies -802.200732 Eh
Sum of electronic and thermal Energies -802.181284 Eh
Sum of electronic and thermal Enthalpies -802.180340 Eh
Sum of electronic and thermal Free Energies -802.251371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3528 3.7115 2.7153 4.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1355 -104.2456 -95.4248 3.2803 2.7601 -3.9733

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