GENERAL INFO

Title: 000128504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -670.200842445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6168 5.3532 -1.0953 5.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8119 -60.3727 -72.8799 -1.2008 1.2791 -1.2022

JOB |

Energies

Energy Value Units
SCF Done: -670.200991800 Eh
Zero-point correction 0.267864 Eh
Thermal correction to Energy 0.282467 Eh
Thermal correction to Enthalpy 0.283411 Eh
Thermal correction to Gibbs Free Energy 0.228254 Eh
Sum of electronic and zero-point Energies -669.933128 Eh
Sum of electronic and thermal Energies -669.918525 Eh
Sum of electronic and thermal Enthalpies -669.917580 Eh
Sum of electronic and thermal Free Energies -669.972738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9697 -4.1061 1.7037 4.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8980 -60.0740 -72.4608 4.9682 -0.6981 -2.5564

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