GENERAL INFO

Title: 000150695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -801.217396547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6287 2.3423 0.3530 2.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3943 -109.4920 -96.5299 0.1530 -4.8034 3.9598

JOB |

Energies

Energy Value Units
SCF Done: -801.217414117 Eh
Zero-point correction 0.277103 Eh
Thermal correction to Energy 0.296358 Eh
Thermal correction to Enthalpy 0.297303 Eh
Thermal correction to Gibbs Free Energy 0.225369 Eh
Sum of electronic and zero-point Energies -800.940311 Eh
Sum of electronic and thermal Energies -800.921056 Eh
Sum of electronic and thermal Enthalpies -800.920111 Eh
Sum of electronic and thermal Free Energies -800.992045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5895 -2.3389 -0.4338 2.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6579 -109.9111 -96.0679 0.0203 5.3313 3.5996

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