GENERAL INFO

Title: 000157276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 1
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: -676.330189558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1407 -3.3614 2.3006 4.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6196 -100.3462 -101.6838 12.9876 -5.7091 0.9340

JOB |

Energies

Energy Value Units
SCF Done: -676.330151843 Eh
Zero-point correction 0.341089 Eh
Thermal correction to Energy 0.359484 Eh
Thermal correction to Enthalpy 0.360428 Eh
Thermal correction to Gibbs Free Energy 0.291506 Eh
Sum of electronic and zero-point Energies -675.989062 Eh
Sum of electronic and thermal Energies -675.970668 Eh
Sum of electronic and thermal Enthalpies -675.969724 Eh
Sum of electronic and thermal Free Energies -676.038646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1145 3.9745 0.8963 4.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4371 -102.0312 -100.6834 14.5300 0.7582 -0.7546

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