GENERAL INFO

Title: 000093476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62691
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: -594.610410813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0373 -3.2805 0.1653 3.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4232 -76.9545 -75.7514 -7.6287 -1.6061 1.4495

JOB |

Energies

Energy Value Units
SCF Done: -594.610401162 Eh
Zero-point correction 0.246168 Eh
Thermal correction to Energy 0.261197 Eh
Thermal correction to Enthalpy 0.262142 Eh
Thermal correction to Gibbs Free Energy 0.201983 Eh
Sum of electronic and zero-point Energies -594.364233 Eh
Sum of electronic and thermal Energies -594.349204 Eh
Sum of electronic and thermal Enthalpies -594.348260 Eh
Sum of electronic and thermal Free Energies -594.408418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9184 3.3470 0.2358 3.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3664 -77.5437 -75.7478 -8.1063 1.4855 -1.5177

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