GENERAL INFO

Title: 000214387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO
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: -676.307242763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6185 -0.4285 -0.0729 0.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0159 -93.2361 -95.3421 2.5257 0.5246 -2.9278

JOB |

Energies

Energy Value Units
SCF Done: -676.307189253 Eh
Zero-point correction 0.341143 Eh
Thermal correction to Energy 0.359158 Eh
Thermal correction to Enthalpy 0.360103 Eh
Thermal correction to Gibbs Free Energy 0.293134 Eh
Sum of electronic and zero-point Energies -675.966046 Eh
Sum of electronic and thermal Energies -675.948031 Eh
Sum of electronic and thermal Enthalpies -675.947087 Eh
Sum of electronic and thermal Free Energies -676.014055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0976 -0.7399 0.1168 0.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0203 -91.4832 -96.0166 1.3968 2.5144 1.1406

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