GENERAL INFO

Title: 000098187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -752.425489020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5962 0.4878 1.0872 1.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3902 -105.4592 -113.1323 -1.1713 -2.3739 -0.9717

JOB |

Energies

Energy Value Units
SCF Done: -752.425432422 Eh
Zero-point correction 0.356472 Eh
Thermal correction to Energy 0.373323 Eh
Thermal correction to Enthalpy 0.374268 Eh
Thermal correction to Gibbs Free Energy 0.309694 Eh
Sum of electronic and zero-point Energies -752.068960 Eh
Sum of electronic and thermal Energies -752.052109 Eh
Sum of electronic and thermal Enthalpies -752.051165 Eh
Sum of electronic and thermal Free Energies -752.115738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5820 -0.1654 1.1983 1.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8589 -105.5492 -113.0407 -0.3660 2.6238 -1.1906

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