GENERAL INFO

Title: 000222000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130295
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: -601.453282263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9744 0.8229 3.5080 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3276 -85.4229 -92.9015 -0.9786 8.2133 0.9890

JOB |

Energies

Energy Value Units
SCF Done: -601.453307442 Eh
Zero-point correction 0.352154 Eh
Thermal correction to Energy 0.370331 Eh
Thermal correction to Enthalpy 0.371275 Eh
Thermal correction to Gibbs Free Energy 0.303542 Eh
Sum of electronic and zero-point Energies -601.101153 Eh
Sum of electronic and thermal Energies -601.082976 Eh
Sum of electronic and thermal Enthalpies -601.082032 Eh
Sum of electronic and thermal Free Energies -601.149765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0511 -0.7603 -3.5001 3.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6444 -85.4066 -92.7412 1.2529 -8.3622 1.4216

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