GENERAL INFO

Title: 000002095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -761.966415989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 -1.5137 2.0435 2.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6305 -91.1621 -86.7185 2.7564 -11.3443 -0.3013

JOB |

Energies

Energy Value Units
SCF Done: -761.966434566 Eh
Zero-point correction 0.252415 Eh
Thermal correction to Energy 0.269008 Eh
Thermal correction to Enthalpy 0.269952 Eh
Thermal correction to Gibbs Free Energy 0.207744 Eh
Sum of electronic and zero-point Energies -761.714020 Eh
Sum of electronic and thermal Energies -761.697427 Eh
Sum of electronic and thermal Enthalpies -761.696482 Eh
Sum of electronic and thermal Free Energies -761.758690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4374 1.5908 -1.9425 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4020 -91.9166 -87.2585 -0.9125 10.6353 0.9870

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