GENERAL INFO

Title: 000156376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1360.71514380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1637 2.7071 3.1264 5.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6249 -127.4114 -139.5413 -4.0080 10.4628 -4.9381

JOB |

Energies

Energy Value Units
SCF Done: -1360.71512960 Eh
Zero-point correction 0.319053 Eh
Thermal correction to Energy 0.337735 Eh
Thermal correction to Enthalpy 0.338679 Eh
Thermal correction to Gibbs Free Energy 0.271822 Eh
Sum of electronic and zero-point Energies -1360.396076 Eh
Sum of electronic and thermal Energies -1360.377395 Eh
Sum of electronic and thermal Enthalpies -1360.376451 Eh
Sum of electronic and thermal Free Energies -1360.443307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5084 3.5047 2.9226 5.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2605 -128.3905 -137.9834 -4.9487 10.8680 -3.3816

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