GENERAL INFO

Title: 000044038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1174.71478882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4352 -0.2353 -0.1137 2.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0753 -117.7036 -114.6681 -0.9717 0.3480 4.2800

JOB |

Energies

Energy Value Units
SCF Done: -1174.71477702 Eh
Zero-point correction 0.347909 Eh
Thermal correction to Energy 0.366130 Eh
Thermal correction to Enthalpy 0.367074 Eh
Thermal correction to Gibbs Free Energy 0.300762 Eh
Sum of electronic and zero-point Energies -1174.366868 Eh
Sum of electronic and thermal Energies -1174.348647 Eh
Sum of electronic and thermal Enthalpies -1174.347703 Eh
Sum of electronic and thermal Free Energies -1174.414015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4481 0.0338 -0.0812 2.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6840 -115.9834 -116.3871 0.8908 -0.9226 -4.4746

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