GENERAL INFO

Title: 000192038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 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: -1413.61161902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8407 -4.9088 -1.6370 5.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0304 -135.6330 -141.5168 -8.3543 -4.6382 -5.2966

JOB |

Energies

Energy Value Units
SCF Done: -1413.61164627 Eh
Zero-point correction 0.288576 Eh
Thermal correction to Energy 0.308649 Eh
Thermal correction to Enthalpy 0.309593 Eh
Thermal correction to Gibbs Free Energy 0.236175 Eh
Sum of electronic and zero-point Energies -1413.323070 Eh
Sum of electronic and thermal Energies -1413.302998 Eh
Sum of electronic and thermal Enthalpies -1413.302053 Eh
Sum of electronic and thermal Free Energies -1413.375471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4670 4.8279 -1.4220 5.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7314 -139.1599 -140.9212 -0.6728 1.4963 6.6352

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