GENERAL INFO

Title: 000048698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 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: -1171.17348576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0539 -1.4590 0.2264 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7243 -105.1516 -123.6078 -3.9584 -4.5702 -0.5684

JOB |

Energies

Energy Value Units
SCF Done: -1171.17350479 Eh
Zero-point correction 0.282773 Eh
Thermal correction to Energy 0.298119 Eh
Thermal correction to Enthalpy 0.299063 Eh
Thermal correction to Gibbs Free Energy 0.240433 Eh
Sum of electronic and zero-point Energies -1170.890731 Eh
Sum of electronic and thermal Energies -1170.875386 Eh
Sum of electronic and thermal Enthalpies -1170.874442 Eh
Sum of electronic and thermal Free Energies -1170.933072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1559 -1.2012 0.3147 3.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8763 -104.7074 -123.3923 -2.4576 -4.5580 -0.0738

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