GENERAL INFO

Title: 000048781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -760.855909169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6764 -0.7122 -1.1310 2.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9891 -93.3392 -97.4940 -3.5729 1.1357 2.1840

JOB |

Energies

Energy Value Units
SCF Done: -760.855913553 Eh
Zero-point correction 0.231292 Eh
Thermal correction to Energy 0.247165 Eh
Thermal correction to Enthalpy 0.248109 Eh
Thermal correction to Gibbs Free Energy 0.187024 Eh
Sum of electronic and zero-point Energies -760.624621 Eh
Sum of electronic and thermal Energies -760.608748 Eh
Sum of electronic and thermal Enthalpies -760.607804 Eh
Sum of electronic and thermal Free Energies -760.668889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6187 0.7906 1.1623 2.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1536 -93.4630 -97.5499 3.4764 -1.3926 1.9835

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