GENERAL INFO

Title: 000261475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO
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: -596.585629332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 0.4184 -0.1794 1.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6829 -82.8971 -82.5301 -0.9909 0.4262 -3.0404

JOB |

Energies

Energy Value Units
SCF Done: -596.585654212 Eh
Zero-point correction 0.265089 Eh
Thermal correction to Energy 0.277294 Eh
Thermal correction to Enthalpy 0.278239 Eh
Thermal correction to Gibbs Free Energy 0.226884 Eh
Sum of electronic and zero-point Energies -596.320566 Eh
Sum of electronic and thermal Energies -596.308360 Eh
Sum of electronic and thermal Enthalpies -596.307416 Eh
Sum of electronic and thermal Free Energies -596.358770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4883 -0.4616 -0.1640 1.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0947 -82.6630 -82.7970 -0.8556 -0.4487 3.0383

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