GENERAL INFO

Title: 000202812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1134.29291411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6650 -1.6462 -0.7114 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6254 -109.5522 -113.6241 5.1646 2.4470 -1.5974

JOB |

Energies

Energy Value Units
SCF Done: -1134.29289892 Eh
Zero-point correction 0.296205 Eh
Thermal correction to Energy 0.313474 Eh
Thermal correction to Enthalpy 0.314418 Eh
Thermal correction to Gibbs Free Energy 0.247622 Eh
Sum of electronic and zero-point Energies -1133.996694 Eh
Sum of electronic and thermal Energies -1133.979425 Eh
Sum of electronic and thermal Enthalpies -1133.978481 Eh
Sum of electronic and thermal Free Energies -1134.045277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7236 1.6944 -0.1755 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4317 -110.3217 -112.3930 4.1637 -0.5666 2.3171

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