GENERAL INFO

Title: 000249784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO5
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: -743.709047660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9493 -1.0513 3.8034 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6756 -92.5626 -83.3643 -3.9829 -3.9711 2.4241

JOB |

Energies

Energy Value Units
SCF Done: -743.708985518 Eh
Zero-point correction 0.234733 Eh
Thermal correction to Energy 0.249504 Eh
Thermal correction to Enthalpy 0.250448 Eh
Thermal correction to Gibbs Free Energy 0.192510 Eh
Sum of electronic and zero-point Energies -743.474252 Eh
Sum of electronic and thermal Energies -743.459481 Eh
Sum of electronic and thermal Enthalpies -743.458537 Eh
Sum of electronic and thermal Free Energies -743.516475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8946 -1.8061 3.5228 4.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8286 -93.1828 -83.0694 -3.3517 -4.6568 0.8766

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