GENERAL INFO

Title: 000283058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180515
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: -676.318125215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0670 1.2054 2.3049 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6205 -97.0473 -103.3652 1.2158 1.8654 1.2205

JOB |

Energies

Energy Value Units
SCF Done: -676.318112129 Eh
Zero-point correction 0.346530 Eh
Thermal correction to Energy 0.361389 Eh
Thermal correction to Enthalpy 0.362333 Eh
Thermal correction to Gibbs Free Energy 0.305633 Eh
Sum of electronic and zero-point Energies -675.971582 Eh
Sum of electronic and thermal Energies -675.956723 Eh
Sum of electronic and thermal Enthalpies -675.955779 Eh
Sum of electronic and thermal Free Energies -676.012479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 1.8847 -1.7925 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6140 -96.8427 -103.3737 -1.7088 1.6297 0.8547

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