GENERAL INFO

Title: 000239242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17NO3
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: -594.731594808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0476 1.7166 -0.9447 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9294 -73.7054 -74.2112 -5.5407 -5.5235 0.9248

JOB |

Energies

Energy Value Units
SCF Done: -594.731629101 Eh
Zero-point correction 0.248886 Eh
Thermal correction to Energy 0.263872 Eh
Thermal correction to Enthalpy 0.264817 Eh
Thermal correction to Gibbs Free Energy 0.203961 Eh
Sum of electronic and zero-point Energies -594.482743 Eh
Sum of electronic and thermal Energies -594.467757 Eh
Sum of electronic and thermal Enthalpies -594.466813 Eh
Sum of electronic and thermal Free Energies -594.527668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0851 -1.5068 1.1568 3.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3559 -73.8610 -74.4335 6.3712 4.6204 0.8543

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