GENERAL INFO

Title: 000014408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 1 N 3 O 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: -1396.12003886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4907 0.3488 0.0848 0.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4905 -158.8057 -143.5443 -11.9343 -2.5863 -6.6127

JOB |

Energies

Energy Value Units
SCF Done: -1396.12003570 Eh
Zero-point correction 0.345770 Eh
Thermal correction to Energy 0.366807 Eh
Thermal correction to Enthalpy 0.367751 Eh
Thermal correction to Gibbs Free Energy 0.294207 Eh
Sum of electronic and zero-point Energies -1395.774266 Eh
Sum of electronic and thermal Energies -1395.753229 Eh
Sum of electronic and thermal Enthalpies -1395.752285 Eh
Sum of electronic and thermal Free Energies -1395.825829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5979 -0.0059 0.1095 0.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1726 -154.2804 -144.6343 16.6252 1.7504 -8.2465

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