GENERAL INFO

Title: 000244665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149058
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: -743.843864560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8497 1.8181 -0.7000 2.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7610 -88.9227 -79.4465 -3.0738 -2.1769 -1.8217

JOB |

Energies

Energy Value Units
SCF Done: -743.843850298 Eh
Zero-point correction 0.234822 Eh
Thermal correction to Energy 0.251409 Eh
Thermal correction to Enthalpy 0.252354 Eh
Thermal correction to Gibbs Free Energy 0.186460 Eh
Sum of electronic and zero-point Energies -743.609029 Eh
Sum of electronic and thermal Energies -743.592441 Eh
Sum of electronic and thermal Enthalpies -743.591497 Eh
Sum of electronic and thermal Free Energies -743.657391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8516 1.9380 0.1808 2.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8058 -86.0956 -82.7988 -2.0658 -3.4875 -5.0406

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