GENERAL INFO

Title: 000121464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1212.77850263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9191 -1.0938 -1.0102 1.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3879 -129.0350 -124.8263 -6.0178 -3.8947 -11.5771

JOB |

Energies

Energy Value Units
SCF Done: -1212.77854973 Eh
Zero-point correction 0.351504 Eh
Thermal correction to Energy 0.371621 Eh
Thermal correction to Enthalpy 0.372565 Eh
Thermal correction to Gibbs Free Energy 0.299456 Eh
Sum of electronic and zero-point Energies -1212.427046 Eh
Sum of electronic and thermal Energies -1212.406929 Eh
Sum of electronic and thermal Enthalpies -1212.405985 Eh
Sum of electronic and thermal Free Energies -1212.479093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1649 -0.9973 0.8427 1.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6009 -128.3453 -121.6922 7.7976 -4.9872 9.3949

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