GENERAL INFO

Title: 000115402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 1 O 1
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: -563.727914963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1286 2.1111 0.5810 8.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3961 -66.7669 -75.5206 9.0396 -2.4812 -1.1260

JOB |

Energies

Energy Value Units
SCF Done: -563.727947063 Eh
Zero-point correction 0.360222 Eh
Thermal correction to Energy 0.377585 Eh
Thermal correction to Enthalpy 0.378529 Eh
Thermal correction to Gibbs Free Energy 0.315418 Eh
Sum of electronic and zero-point Energies -563.367725 Eh
Sum of electronic and thermal Energies -563.350362 Eh
Sum of electronic and thermal Enthalpies -563.349418 Eh
Sum of electronic and thermal Free Energies -563.412529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0271 -2.4225 -0.9776 8.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9345 -66.0049 -75.6613 -10.0406 0.8321 -0.8502

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