GENERAL INFO

Title: 000130204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 3
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: -594.716936380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5974 0.9553 -2.2604 2.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4858 -72.1147 -75.7007 -4.3236 5.3735 5.2066

JOB |

Energies

Energy Value Units
SCF Done: -594.716937712 Eh
Zero-point correction 0.247088 Eh
Thermal correction to Energy 0.262274 Eh
Thermal correction to Enthalpy 0.263218 Eh
Thermal correction to Gibbs Free Energy 0.203672 Eh
Sum of electronic and zero-point Energies -594.469850 Eh
Sum of electronic and thermal Energies -594.454664 Eh
Sum of electronic and thermal Enthalpies -594.453719 Eh
Sum of electronic and thermal Free Energies -594.513266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5615 -0.8932 -2.3103 2.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2405 -71.8868 -76.2617 -4.2096 -5.4748 -5.2262

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