GENERAL INFO

Title: 000285521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19ClO3
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: -1381.73781776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.0571 -0.6728 3.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0300 -144.6985 -134.2372 -11.7645 4.9655 5.9686

JOB |

Energies

Energy Value Units
SCF Done: -1381.73778166 Eh
Zero-point correction 0.326663 Eh
Thermal correction to Energy 0.347268 Eh
Thermal correction to Enthalpy 0.348213 Eh
Thermal correction to Gibbs Free Energy 0.272806 Eh
Sum of electronic and zero-point Energies -1381.411118 Eh
Sum of electronic and thermal Energies -1381.390513 Eh
Sum of electronic and thermal Enthalpies -1381.389569 Eh
Sum of electronic and thermal Free Energies -1381.464976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5230 -3.0082 -0.6873 3.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7755 -138.6748 -134.5015 -13.3864 5.7928 5.4256

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