GENERAL INFO

Title: 000269147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO
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: -1129.77922819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6571 -2.7281 -0.6635 3.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2400 -96.5974 -107.6044 -11.8302 8.1304 -5.0790

JOB |

Energies

Energy Value Units
SCF Done: -1129.77921673 Eh
Zero-point correction 0.221946 Eh
Thermal correction to Energy 0.236415 Eh
Thermal correction to Enthalpy 0.237359 Eh
Thermal correction to Gibbs Free Energy 0.178982 Eh
Sum of electronic and zero-point Energies -1129.557271 Eh
Sum of electronic and thermal Energies -1129.542802 Eh
Sum of electronic and thermal Enthalpies -1129.541858 Eh
Sum of electronic and thermal Free Energies -1129.600235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6834 -1.6289 -2.2556 3.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5390 -96.4869 -108.1594 -14.7694 -1.3094 4.0013

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