GENERAL INFO

Title: 000211202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H25NO
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: -601.454421414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2226 0.3670 -3.6537 3.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9465 -85.7868 -97.9346 -3.5867 -0.4524 -1.3890

JOB |

Energies

Energy Value Units
SCF Done: -601.454408502 Eh
Zero-point correction 0.351160 Eh
Thermal correction to Energy 0.369720 Eh
Thermal correction to Enthalpy 0.370664 Eh
Thermal correction to Gibbs Free Energy 0.302332 Eh
Sum of electronic and zero-point Energies -601.103249 Eh
Sum of electronic and thermal Energies -601.084688 Eh
Sum of electronic and thermal Enthalpies -601.083744 Eh
Sum of electronic and thermal Free Energies -601.152077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1675 -0.1471 -3.6721 3.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8941 -86.0482 -98.1495 -3.5730 0.1446 2.2123

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