GENERAL INFO

Title: 000015471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12407
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: -1396.10951161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7425 1.2334 0.1421 1.4467

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7722 -159.5981 -142.6863 2.1295 7.0112 -8.8781

JOB |

Energies

Energy Value Units
SCF Done: -1396.10952970 Eh
Zero-point correction 0.344879 Eh
Thermal correction to Energy 0.366318 Eh
Thermal correction to Enthalpy 0.367263 Eh
Thermal correction to Gibbs Free Energy 0.293946 Eh
Sum of electronic and zero-point Energies -1395.764651 Eh
Sum of electronic and thermal Energies -1395.743211 Eh
Sum of electronic and thermal Enthalpies -1395.742267 Eh
Sum of electronic and thermal Free Energies -1395.815584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1226 0.8925 -0.1877 1.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1677 -153.1191 -143.3689 -15.4207 10.2343 6.5410

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