GENERAL INFO

Title: 000170864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 O 1
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: -1079.26776624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9375 0.3736 1.7564 6.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9618 -100.1565 -106.8760 -0.8495 -6.9045 -1.1959

JOB |

Energies

Energy Value Units
SCF Done: -1079.26771688 Eh
Zero-point correction 0.293323 Eh
Thermal correction to Energy 0.310244 Eh
Thermal correction to Enthalpy 0.311189 Eh
Thermal correction to Gibbs Free Energy 0.244689 Eh
Sum of electronic and zero-point Energies -1078.974394 Eh
Sum of electronic and thermal Energies -1078.957472 Eh
Sum of electronic and thermal Enthalpies -1078.956528 Eh
Sum of electronic and thermal Free Energies -1079.023028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9701 0.4619 1.6186 6.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4414 -100.5567 -106.0244 0.1893 -5.9861 -1.8054

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