GENERAL INFO

Title: 000264961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166994
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: -676.318800229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6281 0.0726 1.0206 1.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5981 -93.4387 -101.9278 -0.4502 -1.4259 1.5545

JOB |

Energies

Energy Value Units
SCF Done: -676.318858513 Eh
Zero-point correction 0.338299 Eh
Thermal correction to Energy 0.356043 Eh
Thermal correction to Enthalpy 0.356987 Eh
Thermal correction to Gibbs Free Energy 0.294470 Eh
Sum of electronic and zero-point Energies -675.980559 Eh
Sum of electronic and thermal Energies -675.962815 Eh
Sum of electronic and thermal Enthalpies -675.961871 Eh
Sum of electronic and thermal Free Energies -676.024389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6469 0.3249 0.9380 1.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7301 -93.5971 -101.8632 0.8112 0.9933 -1.9194

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