GENERAL INFO

Title: 000030966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -753.394722485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5866 0.7012 -0.3594 0.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3072 -114.2254 -108.7893 -3.1433 1.8147 -2.2986

JOB |

Energies

Energy Value Units
SCF Done: -753.394747395 Eh
Zero-point correction 0.360853 Eh
Thermal correction to Energy 0.379510 Eh
Thermal correction to Enthalpy 0.380455 Eh
Thermal correction to Gibbs Free Energy 0.312077 Eh
Sum of electronic and zero-point Energies -753.033894 Eh
Sum of electronic and thermal Energies -753.015237 Eh
Sum of electronic and thermal Enthalpies -753.014293 Eh
Sum of electronic and thermal Free Energies -753.082670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 0.6059 0.4405 0.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0212 -114.9444 -108.4266 2.6318 2.4668 0.9822

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