GENERAL INFO

Title: 000265106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166889
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: -668.690061503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9927 -0.8146 0.5560 1.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6080 -70.7880 -82.8558 7.1304 10.9410 -7.3797

JOB |

Energies

Energy Value Units
SCF Done: -668.690063160 Eh
Zero-point correction 0.229718 Eh
Thermal correction to Energy 0.245359 Eh
Thermal correction to Enthalpy 0.246303 Eh
Thermal correction to Gibbs Free Energy 0.184481 Eh
Sum of electronic and zero-point Energies -668.460345 Eh
Sum of electronic and thermal Energies -668.444704 Eh
Sum of electronic and thermal Enthalpies -668.443760 Eh
Sum of electronic and thermal Free Energies -668.505582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0246 0.8248 -0.4779 1.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0909 -66.9043 -81.1748 -2.3658 -13.3278 -0.6699

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