GENERAL INFO

Title: 000222543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N
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: -674.909654817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6477 -0.8758 -0.3375 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9113 -101.5184 -96.5288 3.1173 0.2613 -4.7847

JOB |

Energies

Energy Value Units
SCF Done: -674.909636343 Eh
Zero-point correction 0.305091 Eh
Thermal correction to Energy 0.321207 Eh
Thermal correction to Enthalpy 0.322151 Eh
Thermal correction to Gibbs Free Energy 0.260272 Eh
Sum of electronic and zero-point Energies -674.604546 Eh
Sum of electronic and thermal Energies -674.588429 Eh
Sum of electronic and thermal Enthalpies -674.587485 Eh
Sum of electronic and thermal Free Energies -674.649364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 -0.2252 0.7877 1.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9379 -94.3580 -104.9045 -1.8323 1.2702 2.2459

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