GENERAL INFO

Title: 000287185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185028
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: -598.749634293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8429 3.1076 1.9499 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3611 -100.0740 -87.9837 -9.2869 -4.2340 -3.9605

JOB |

Energies

Energy Value Units
SCF Done: -598.749643127 Eh
Zero-point correction 0.294520 Eh
Thermal correction to Energy 0.308303 Eh
Thermal correction to Enthalpy 0.309247 Eh
Thermal correction to Gibbs Free Energy 0.255501 Eh
Sum of electronic and zero-point Energies -598.455123 Eh
Sum of electronic and thermal Energies -598.441340 Eh
Sum of electronic and thermal Enthalpies -598.440396 Eh
Sum of electronic and thermal Free Energies -598.494142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6236 -3.1237 2.0057 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2579 -100.9701 -88.2981 -8.6806 4.2346 4.5767

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