GENERAL INFO

Title: 000299008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11ClO3
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: -1377.00345660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3031 -0.4214 3.3536 3.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4008 -120.6684 -128.0664 0.3068 15.8144 0.7730

JOB |

Energies

Energy Value Units
SCF Done: -1377.00342372 Eh
Zero-point correction 0.237117 Eh
Thermal correction to Energy 0.255178 Eh
Thermal correction to Enthalpy 0.256122 Eh
Thermal correction to Gibbs Free Energy 0.189395 Eh
Sum of electronic and zero-point Energies -1376.766307 Eh
Sum of electronic and thermal Energies -1376.748246 Eh
Sum of electronic and thermal Enthalpies -1376.747302 Eh
Sum of electronic and thermal Free Energies -1376.814028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4960 -2.8082 1.7310 3.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5795 -125.6732 -121.8420 14.8696 -5.2253 2.2790

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