GENERAL INFO

Title: 000237034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144819
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: -594.701541430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6123 0.2532 1.6697 1.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5928 -88.7652 -71.5214 -0.2800 -2.5843 -0.2990

JOB |

Energies

Energy Value Units
SCF Done: -594.701503434 Eh
Zero-point correction 0.247039 Eh
Thermal correction to Energy 0.261115 Eh
Thermal correction to Enthalpy 0.262059 Eh
Thermal correction to Gibbs Free Energy 0.205331 Eh
Sum of electronic and zero-point Energies -594.454465 Eh
Sum of electronic and thermal Energies -594.440389 Eh
Sum of electronic and thermal Enthalpies -594.439445 Eh
Sum of electronic and thermal Free Energies -594.496173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6057 1.3214 -1.0561 1.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3718 -79.9467 -79.0752 -0.8753 -4.9309 -8.6733

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