GENERAL INFO

Title: 000258426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClO2
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: -1306.61177126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4503 -0.2008 1.6858 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7713 -124.4625 -129.0102 -13.7363 -6.5149 0.1246

JOB |

Energies

Energy Value Units
SCF Done: -1306.61161996 Eh
Zero-point correction 0.324336 Eh
Thermal correction to Energy 0.343108 Eh
Thermal correction to Enthalpy 0.344052 Eh
Thermal correction to Gibbs Free Energy 0.273483 Eh
Sum of electronic and zero-point Energies -1306.287284 Eh
Sum of electronic and thermal Energies -1306.268512 Eh
Sum of electronic and thermal Enthalpies -1306.267568 Eh
Sum of electronic and thermal Free Energies -1306.338137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5768 -0.4366 1.4331 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1159 -120.3229 -127.8375 -11.3694 -3.5457 2.0180

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