GENERAL INFO

Title: 000253015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158638
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: -743.811725914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7018 -4.7104 -4.3311 7.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8081 -86.7845 -87.1919 -5.5699 0.7154 -2.4751

JOB |

Energies

Energy Value Units
SCF Done: -743.811860487 Eh
Zero-point correction 0.236227 Eh
Thermal correction to Energy 0.251209 Eh
Thermal correction to Enthalpy 0.252153 Eh
Thermal correction to Gibbs Free Energy 0.193812 Eh
Sum of electronic and zero-point Energies -743.575633 Eh
Sum of electronic and thermal Energies -743.560652 Eh
Sum of electronic and thermal Enthalpies -743.559708 Eh
Sum of electronic and thermal Free Energies -743.618049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8232 6.7719 1.6053 7.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9363 -87.6165 -85.8769 2.4381 -2.6550 -1.7671

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