GENERAL INFO

Title: 000036563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -595.079816798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5503 -0.0542 1.7383 6.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9783 -64.3342 -62.9556 -5.9759 -2.0849 -0.2234

JOB |

Energies

Energy Value Units
SCF Done: -595.079840121 Eh
Zero-point correction 0.261858 Eh
Thermal correction to Energy 0.276754 Eh
Thermal correction to Enthalpy 0.277698 Eh
Thermal correction to Gibbs Free Energy 0.219719 Eh
Sum of electronic and zero-point Energies -594.817982 Eh
Sum of electronic and thermal Energies -594.803086 Eh
Sum of electronic and thermal Enthalpies -594.802142 Eh
Sum of electronic and thermal Free Energies -594.860121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2186 1.2244 -0.7791 6.3857

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.6944 -63.6503 -63.9949 3.3947 3.5883 -0.7332

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