GENERAL INFO

Title: 000116754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 3
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: -648.821145136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6175 0.8807 1.2152 4.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9379 -70.2887 -83.7363 8.2167 0.1832 1.5744

JOB |

Energies

Energy Value Units
SCF Done: -648.821145303 Eh
Zero-point correction 0.244215 Eh
Thermal correction to Energy 0.258516 Eh
Thermal correction to Enthalpy 0.259460 Eh
Thermal correction to Gibbs Free Energy 0.203666 Eh
Sum of electronic and zero-point Energies -648.576930 Eh
Sum of electronic and thermal Energies -648.562630 Eh
Sum of electronic and thermal Enthalpies -648.561685 Eh
Sum of electronic and thermal Free Energies -648.617480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5888 -1.1025 1.1403 4.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5275 -70.3967 -83.7689 8.4855 1.2656 0.6872

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