GENERAL INFO

Title: 000237394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.778569601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8014 -0.4628 -0.7240 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4209 -87.6375 -81.3210 -3.4521 -1.4426 -1.1799

JOB |

Energies

Energy Value Units
SCF Done: -597.778594555 Eh
Zero-point correction 0.282273 Eh
Thermal correction to Energy 0.298089 Eh
Thermal correction to Enthalpy 0.299033 Eh
Thermal correction to Gibbs Free Energy 0.239011 Eh
Sum of electronic and zero-point Energies -597.496322 Eh
Sum of electronic and thermal Energies -597.480506 Eh
Sum of electronic and thermal Enthalpies -597.479562 Eh
Sum of electronic and thermal Free Energies -597.539583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7623 -0.7417 0.5001 1.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9168 -81.4136 -87.8693 -1.4256 3.0751 1.3071

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