GENERAL INFO

Title: 000026291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 2
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: -1188.36304524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1753 -0.5395 -0.8373 4.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5817 -117.0246 -115.4543 2.4833 -0.9055 -4.2050

JOB |

Energies

Energy Value Units
SCF Done: -1188.36303447 Eh
Zero-point correction 0.293456 Eh
Thermal correction to Energy 0.309727 Eh
Thermal correction to Enthalpy 0.310672 Eh
Thermal correction to Gibbs Free Energy 0.249131 Eh
Sum of electronic and zero-point Energies -1188.069579 Eh
Sum of electronic and thermal Energies -1188.053307 Eh
Sum of electronic and thermal Enthalpies -1188.052363 Eh
Sum of electronic and thermal Free Energies -1188.113904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1693 0.4959 -0.8972 4.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0583 -115.6332 -116.6655 2.6851 0.0591 4.2206

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