GENERAL INFO

Title: 000232665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19NO3
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: -595.852398822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0990 1.2096 -1.1938 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6601 -75.0326 -74.7448 -9.8794 4.2458 -7.7001

JOB |

Energies

Energy Value Units
SCF Done: -595.852459817 Eh
Zero-point correction 0.269646 Eh
Thermal correction to Energy 0.285218 Eh
Thermal correction to Enthalpy 0.286162 Eh
Thermal correction to Gibbs Free Energy 0.227757 Eh
Sum of electronic and zero-point Energies -595.582813 Eh
Sum of electronic and thermal Energies -595.567242 Eh
Sum of electronic and thermal Enthalpies -595.566297 Eh
Sum of electronic and thermal Free Energies -595.624703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 1.1822 1.1957 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0314 -72.8505 -74.7084 8.1072 3.0965 8.2276

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