GENERAL INFO

Title: 000289906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO
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: -600.176087830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2950 -0.1417 2.4274 2.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5591 -86.3589 -91.4041 2.7455 -4.2764 1.5785

JOB |

Energies

Energy Value Units
SCF Done: -600.176085059 Eh
Zero-point correction 0.330551 Eh
Thermal correction to Energy 0.345871 Eh
Thermal correction to Enthalpy 0.346815 Eh
Thermal correction to Gibbs Free Energy 0.288817 Eh
Sum of electronic and zero-point Energies -599.845534 Eh
Sum of electronic and thermal Energies -599.830214 Eh
Sum of electronic and thermal Enthalpies -599.829270 Eh
Sum of electronic and thermal Free Energies -599.887268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2498 0.1319 2.4514 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5137 -86.3087 -91.4269 2.8322 4.1935 -1.7837

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