GENERAL INFO

Title: 000052938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33664
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: -1360.68602118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5678 -1.0308 0.0482 1.8770

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8440 -122.2013 -130.8980 -7.3029 -4.6032 10.7157

JOB |

Energies

Energy Value Units
SCF Done: -1360.68597775 Eh
Zero-point correction 0.313771 Eh
Thermal correction to Energy 0.334947 Eh
Thermal correction to Enthalpy 0.335891 Eh
Thermal correction to Gibbs Free Energy 0.262368 Eh
Sum of electronic and zero-point Energies -1360.372207 Eh
Sum of electronic and thermal Energies -1360.351031 Eh
Sum of electronic and thermal Enthalpies -1360.350087 Eh
Sum of electronic and thermal Free Energies -1360.423610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5262 -0.9833 -0.4783 1.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3262 -115.6092 -137.0746 8.0580 -1.6587 -4.5411

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