GENERAL INFO

Title: 000202633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1
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: -598.742989399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4885 -0.1692 -0.9177 1.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8972 -95.0866 -92.3633 3.2829 0.9651 -6.4350

JOB |

Energies

Energy Value Units
SCF Done: -598.743020338 Eh
Zero-point correction 0.291198 Eh
Thermal correction to Energy 0.307183 Eh
Thermal correction to Enthalpy 0.308127 Eh
Thermal correction to Gibbs Free Energy 0.247191 Eh
Sum of electronic and zero-point Energies -598.451823 Eh
Sum of electronic and thermal Energies -598.435837 Eh
Sum of electronic and thermal Enthalpies -598.434893 Eh
Sum of electronic and thermal Free Energies -598.495830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4656 0.3559 0.8755 1.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7112 -96.9284 -91.5224 -0.5627 0.6261 -6.0598

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