GENERAL INFO

Title: 000045565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 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: -1250.82793791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5000 2.1855 -1.5122 2.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3971 -150.0650 -123.5936 -3.3806 1.4189 10.0440

JOB |

Energies

Energy Value Units
SCF Done: -1250.82789525 Eh
Zero-point correction 0.356996 Eh
Thermal correction to Energy 0.377933 Eh
Thermal correction to Enthalpy 0.378877 Eh
Thermal correction to Gibbs Free Energy 0.302427 Eh
Sum of electronic and zero-point Energies -1250.470900 Eh
Sum of electronic and thermal Energies -1250.449963 Eh
Sum of electronic and thermal Enthalpies -1250.449018 Eh
Sum of electronic and thermal Free Energies -1250.525468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -2.2554 1.3850 2.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3504 -149.3619 -122.6208 3.1190 -1.1189 8.1848

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