GENERAL INFO

Title: 000270737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172533
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: -743.813450333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3451 4.3462 -0.3979 4.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7606 -88.8603 -83.5848 -8.6765 7.7508 -0.4517

JOB |

Energies

Energy Value Units
SCF Done: -743.813471818 Eh
Zero-point correction 0.236261 Eh
Thermal correction to Energy 0.251188 Eh
Thermal correction to Enthalpy 0.252132 Eh
Thermal correction to Gibbs Free Energy 0.194243 Eh
Sum of electronic and zero-point Energies -743.577211 Eh
Sum of electronic and thermal Energies -743.562284 Eh
Sum of electronic and thermal Enthalpies -743.561340 Eh
Sum of electronic and thermal Free Energies -743.619229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4554 -4.3018 0.1060 4.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8041 -87.7807 -84.3292 -10.0077 -6.3468 0.4216

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