GENERAL INFO

Title: 000219138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129137
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: -674.900947909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3817 0.5269 0.9839 1.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4778 -99.3874 -94.9921 -0.1919 0.9249 1.1319

JOB |

Energies

Energy Value Units
SCF Done: -674.900895191 Eh
Zero-point correction 0.304641 Eh
Thermal correction to Energy 0.320707 Eh
Thermal correction to Enthalpy 0.321651 Eh
Thermal correction to Gibbs Free Energy 0.261203 Eh
Sum of electronic and zero-point Energies -674.596255 Eh
Sum of electronic and thermal Energies -674.580189 Eh
Sum of electronic and thermal Enthalpies -674.579244 Eh
Sum of electronic and thermal Free Energies -674.639693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5775 0.2710 0.9923 1.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9933 -99.7245 -95.3292 -0.4715 1.4686 -0.1049

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