GENERAL INFO

Title: 000243558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO4
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: -670.989957455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7382 -0.9080 -1.1677 1.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9241 -89.8450 -84.2293 -3.7439 4.5603 -7.0925

JOB |

Energies

Energy Value Units
SCF Done: -670.989918218 Eh
Zero-point correction 0.273841 Eh
Thermal correction to Energy 0.290668 Eh
Thermal correction to Enthalpy 0.291612 Eh
Thermal correction to Gibbs Free Energy 0.229025 Eh
Sum of electronic and zero-point Energies -670.716077 Eh
Sum of electronic and thermal Energies -670.699250 Eh
Sum of electronic and thermal Enthalpies -670.698306 Eh
Sum of electronic and thermal Free Energies -670.760893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7893 0.6279 -1.3098 1.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6331 -85.9977 -87.7218 -4.1352 -3.2972 8.0168

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