GENERAL INFO

Title: 57__cyclo5_dimethylaniline_prot
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477627
Program: Gaussian 16 EM64W-G16RevC.01
Author: Penas, Francesc: Zoubritzky, Lionel
Formula: C12H19BN
Calculation type: Single point Minimum
Method(s): WB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -548.113110134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5821 18.5738 -1.1354 19.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8852 8.4436 -77.6892 24.9666 -4.7013 -9.4469

JOB |

Energies

Energy Value Units
SCF Done: -548.113110134 Eh
Zero-point correction 0.297629 Eh
Thermal correction to Energy 0.310716 Eh
Thermal correction to Enthalpy 0.311660 Eh
Thermal correction to Gibbs Free Energy 0.259062 Eh
Sum of electronic and zero-point Energies -547.815481 Eh
Sum of electronic and thermal Energies -547.802394 Eh
Sum of electronic and thermal Enthalpies -547.801450 Eh
Sum of electronic and thermal Free Energies -547.854048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5821 18.5738 -1.1354 19.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8852 8.4436 -77.6892 24.9666 -4.7013 -9.4469

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