GENERAL INFO

Title: 000020830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -751.264122012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0591 -2.8332 -0.5937 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5598 -111.3340 -108.7954 -4.9508 -1.4627 -1.1715

JOB |

Energies

Energy Value Units
SCF Done: -751.264124089 Eh
Zero-point correction 0.335450 Eh
Thermal correction to Energy 0.351339 Eh
Thermal correction to Enthalpy 0.352283 Eh
Thermal correction to Gibbs Free Energy 0.290724 Eh
Sum of electronic and zero-point Energies -750.928674 Eh
Sum of electronic and thermal Energies -750.912785 Eh
Sum of electronic and thermal Enthalpies -750.911841 Eh
Sum of electronic and thermal Free Energies -750.973400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 -2.8934 0.0982 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5144 -111.8894 -108.4069 -5.5929 -0.0098 -0.4381

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