GENERAL INFO

Title: 000269137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClNO
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: -1284.36907417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2963 1.3160 3.9675 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6897 -125.1527 -126.0761 17.8528 12.5438 -6.1737

JOB |

Energies

Energy Value Units
SCF Done: -1284.36907541 Eh
Zero-point correction 0.289113 Eh
Thermal correction to Energy 0.307897 Eh
Thermal correction to Enthalpy 0.308842 Eh
Thermal correction to Gibbs Free Energy 0.239595 Eh
Sum of electronic and zero-point Energies -1284.079962 Eh
Sum of electronic and thermal Energies -1284.061178 Eh
Sum of electronic and thermal Enthalpies -1284.060234 Eh
Sum of electronic and thermal Free Energies -1284.129480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6828 3.9076 0.5287 4.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6504 -125.7118 -120.2122 16.1217 -11.1706 2.5174

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