GENERAL INFO

Title: 000232097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139458
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: -743.842012708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8595 2.1067 3.6516 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0362 -76.7399 -86.2514 -1.8081 2.3134 -2.6390

JOB |

Energies

Energy Value Units
SCF Done: -743.842007591 Eh
Zero-point correction 0.234739 Eh
Thermal correction to Energy 0.250811 Eh
Thermal correction to Enthalpy 0.251755 Eh
Thermal correction to Gibbs Free Energy 0.189460 Eh
Sum of electronic and zero-point Energies -743.607269 Eh
Sum of electronic and thermal Energies -743.591197 Eh
Sum of electronic and thermal Enthalpies -743.590253 Eh
Sum of electronic and thermal Free Energies -743.652548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 -2.0080 -3.7335 4.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0394 -76.2191 -85.4729 1.7831 -2.3593 -1.7304

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