GENERAL INFO

Title: 000257792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO2
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: -675.383471535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 -0.5133 0.6732 0.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9400 -91.6563 -92.3347 4.0329 -4.6976 0.7760

JOB |

Energies

Energy Value Units
SCF Done: -675.383515260 Eh
Zero-point correction 0.338043 Eh
Thermal correction to Energy 0.354080 Eh
Thermal correction to Enthalpy 0.355024 Eh
Thermal correction to Gibbs Free Energy 0.294670 Eh
Sum of electronic and zero-point Energies -675.045472 Eh
Sum of electronic and thermal Energies -675.029436 Eh
Sum of electronic and thermal Enthalpies -675.028492 Eh
Sum of electronic and thermal Free Energies -675.088845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3344 -0.5237 0.6759 0.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6722 -91.7132 -92.6172 4.1100 -4.7702 0.9353

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