GENERAL INFO

Title: 000196675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -750.994666385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8761 -0.7832 -0.0591 1.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7815 -109.7473 -110.3750 -5.5078 -2.8244 -7.0122

JOB |

Energies

Energy Value Units
SCF Done: -750.994758929 Eh
Zero-point correction 0.317466 Eh
Thermal correction to Energy 0.333895 Eh
Thermal correction to Enthalpy 0.334839 Eh
Thermal correction to Gibbs Free Energy 0.272966 Eh
Sum of electronic and zero-point Energies -750.677293 Eh
Sum of electronic and thermal Energies -750.660864 Eh
Sum of electronic and thermal Enthalpies -750.659920 Eh
Sum of electronic and thermal Free Energies -750.721793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9024 0.5832 -0.4790 1.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7248 -103.3693 -117.2027 -2.4651 4.6756 1.9784

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