GENERAL INFO

Title: 000121810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -602.600338459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3599 1.5388 1.7460 2.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3398 -90.5928 -91.9542 5.5361 10.1939 -2.0420

JOB |

Energies

Energy Value Units
SCF Done: -602.600336749 Eh
Zero-point correction 0.373391 Eh
Thermal correction to Energy 0.392846 Eh
Thermal correction to Enthalpy 0.393790 Eh
Thermal correction to Gibbs Free Energy 0.323132 Eh
Sum of electronic and zero-point Energies -602.226945 Eh
Sum of electronic and thermal Energies -602.207491 Eh
Sum of electronic and thermal Enthalpies -602.206546 Eh
Sum of electronic and thermal Free Energies -602.277205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3710 1.5448 1.7383 2.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2183 -90.6599 -92.1017 5.5392 10.0868 -2.1294

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