GENERAL INFO

Title: 000025931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -601.373130936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 0.9319 -0.0069 1.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7727 -85.6115 -89.8482 -2.7020 0.7934 1.5632

JOB |

Energies

Energy Value Units
SCF Done: -601.373122111 Eh
Zero-point correction 0.349539 Eh
Thermal correction to Energy 0.368257 Eh
Thermal correction to Enthalpy 0.369201 Eh
Thermal correction to Gibbs Free Energy 0.299461 Eh
Sum of electronic and zero-point Energies -601.023583 Eh
Sum of electronic and thermal Energies -601.004866 Eh
Sum of electronic and thermal Enthalpies -601.003921 Eh
Sum of electronic and thermal Free Energies -601.073661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5514 -0.9305 0.0334 1.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8847 -85.4928 -89.9337 2.7426 -0.8644 1.4267

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