GENERAL INFO

Title: 000121552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.210148082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 -0.5166 0.6692 1.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8109 -106.9380 -111.3628 4.7813 2.8309 -4.6097

JOB |

Energies

Energy Value Units
SCF Done: -752.210130842 Eh
Zero-point correction 0.341325 Eh
Thermal correction to Energy 0.358253 Eh
Thermal correction to Enthalpy 0.359198 Eh
Thermal correction to Gibbs Free Energy 0.294098 Eh
Sum of electronic and zero-point Energies -751.868806 Eh
Sum of electronic and thermal Energies -751.851877 Eh
Sum of electronic and thermal Enthalpies -751.850933 Eh
Sum of electronic and thermal Free Energies -751.916033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6828 -0.4715 0.6577 1.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3534 -107.6406 -111.3185 4.8504 2.6346 -4.6809

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