GENERAL INFO

Title: 000045112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 1 O 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: -1361.88790723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8341 1.5272 2.7720 3.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4006 -122.1943 -133.5594 1.2113 -3.2780 -8.1955

JOB |

Energies

Energy Value Units
SCF Done: -1361.88789563 Eh
Zero-point correction 0.338249 Eh
Thermal correction to Energy 0.359068 Eh
Thermal correction to Enthalpy 0.360012 Eh
Thermal correction to Gibbs Free Energy 0.285978 Eh
Sum of electronic and zero-point Energies -1361.549646 Eh
Sum of electronic and thermal Energies -1361.528828 Eh
Sum of electronic and thermal Enthalpies -1361.527883 Eh
Sum of electronic and thermal Free Energies -1361.601918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8891 1.4465 2.7786 3.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1865 -121.8970 -133.9948 -0.1888 -4.1869 -8.1062

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