GENERAL INFO

Title: 000214385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128022
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: -676.312894611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1874 1.7720 0.6560 2.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4251 -104.3115 -92.4597 -1.0055 -0.7326 -4.6001

JOB |

Energies

Energy Value Units
SCF Done: -676.312912300 Eh
Zero-point correction 0.339665 Eh
Thermal correction to Energy 0.357810 Eh
Thermal correction to Enthalpy 0.358754 Eh
Thermal correction to Gibbs Free Energy 0.293930 Eh
Sum of electronic and zero-point Energies -675.973247 Eh
Sum of electronic and thermal Energies -675.955103 Eh
Sum of electronic and thermal Enthalpies -675.954158 Eh
Sum of electronic and thermal Free Energies -676.018982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0561 1.9206 -0.6628 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3044 -104.4240 -92.3216 1.3843 -0.8744 4.4046

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