GENERAL INFO

Title: 000175713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 O 3
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: -1228.31545505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5875 -0.0608 0.0889 6.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2803 -115.0259 -110.2173 -0.3385 0.4527 -4.9536

JOB |

Energies

Energy Value Units
SCF Done: -1228.31543205 Eh
Zero-point correction 0.281442 Eh
Thermal correction to Energy 0.298135 Eh
Thermal correction to Enthalpy 0.299079 Eh
Thermal correction to Gibbs Free Energy 0.236213 Eh
Sum of electronic and zero-point Energies -1228.033990 Eh
Sum of electronic and thermal Energies -1228.017297 Eh
Sum of electronic and thermal Enthalpies -1228.016353 Eh
Sum of electronic and thermal Free Energies -1228.079219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5866 -0.1749 -0.0045 6.5889

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3486 -107.1031 -118.1218 0.7152 -0.0638 -0.2663

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