GENERAL INFO

Title: 000049435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -1173.53555787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3997 -1.8831 1.7111 2.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6314 -132.4431 -113.9757 -5.4480 1.5720 10.6858

JOB |

Energies

Energy Value Units
SCF Done: -1173.53551236 Eh
Zero-point correction 0.324705 Eh
Thermal correction to Energy 0.343087 Eh
Thermal correction to Enthalpy 0.344031 Eh
Thermal correction to Gibbs Free Energy 0.274876 Eh
Sum of electronic and zero-point Energies -1173.210808 Eh
Sum of electronic and thermal Energies -1173.192426 Eh
Sum of electronic and thermal Enthalpies -1173.191481 Eh
Sum of electronic and thermal Free Energies -1173.260636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9974 -1.6939 1.2550 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6016 -130.1061 -111.3094 -8.8499 1.3309 6.4946

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