GENERAL INFO

Title: 000207534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 2
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: -827.597657280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9575 1.7731 -0.1445 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5778 -119.7240 -117.7821 -8.3140 0.5436 -1.6232

JOB |

Energies

Energy Value Units
SCF Done: -827.597659678 Eh
Zero-point correction 0.358775 Eh
Thermal correction to Energy 0.378025 Eh
Thermal correction to Enthalpy 0.378969 Eh
Thermal correction to Gibbs Free Energy 0.308729 Eh
Sum of electronic and zero-point Energies -827.238885 Eh
Sum of electronic and thermal Energies -827.219635 Eh
Sum of electronic and thermal Enthalpies -827.218691 Eh
Sum of electronic and thermal Free Energies -827.288930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9964 1.7252 -0.1862 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5269 -119.6457 -117.7383 -8.9264 0.5326 -1.5124

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