GENERAL INFO

Title: 000049264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -800.117780114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9005 2.1760 -0.0790 2.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2720 -100.7169 -105.1988 2.0498 -0.1974 -0.1031

JOB |

Energies

Energy Value Units
SCF Done: -800.117792479 Eh
Zero-point correction 0.259096 Eh
Thermal correction to Energy 0.276413 Eh
Thermal correction to Enthalpy 0.277358 Eh
Thermal correction to Gibbs Free Energy 0.212390 Eh
Sum of electronic and zero-point Energies -799.858697 Eh
Sum of electronic and thermal Energies -799.841379 Eh
Sum of electronic and thermal Enthalpies -799.840435 Eh
Sum of electronic and thermal Free Energies -799.905402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2383 -2.0050 0.0191 2.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1841 -101.0708 -105.2025 0.6605 0.0520 0.0028

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