GENERAL INFO

Title: 000277653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO4
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: -668.648249885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4086 3.2678 1.3983 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4033 -77.0825 -75.2962 6.2305 8.1407 2.6332

JOB |

Energies

Energy Value Units
SCF Done: -668.648232180 Eh
Zero-point correction 0.231559 Eh
Thermal correction to Energy 0.245290 Eh
Thermal correction to Enthalpy 0.246234 Eh
Thermal correction to Gibbs Free Energy 0.191504 Eh
Sum of electronic and zero-point Energies -668.416673 Eh
Sum of electronic and thermal Energies -668.402943 Eh
Sum of electronic and thermal Enthalpies -668.401998 Eh
Sum of electronic and thermal Free Energies -668.456728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6184 3.0638 -1.4810 4.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0040 -76.5157 -75.2898 -5.3740 8.1596 -3.0059

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