GENERAL INFO

Title: 000279114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N
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: -598.783036235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0014 -2.9245 -2.3910 3.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3183 -99.8287 -90.2305 2.7339 4.6711 -2.7541

JOB |

Energies

Energy Value Units
SCF Done: -598.782894793 Eh
Zero-point correction 0.291289 Eh
Thermal correction to Energy 0.307330 Eh
Thermal correction to Enthalpy 0.308274 Eh
Thermal correction to Gibbs Free Energy 0.247927 Eh
Sum of electronic and zero-point Energies -598.491606 Eh
Sum of electronic and thermal Energies -598.475565 Eh
Sum of electronic and thermal Enthalpies -598.474620 Eh
Sum of electronic and thermal Free Energies -598.534968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9725 2.5136 2.8300 3.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9934 -99.0905 -91.5555 -1.5703 -4.6485 -4.4414

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