GENERAL INFO

Title: 000175712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107053
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: -1228.31680953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5840 0.3043 0.0755 6.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7251 -108.5878 -116.2808 -0.4535 0.1718 -3.7733

JOB |

Energies

Energy Value Units
SCF Done: -1228.31683833 Eh
Zero-point correction 0.281473 Eh
Thermal correction to Energy 0.298349 Eh
Thermal correction to Enthalpy 0.299293 Eh
Thermal correction to Gibbs Free Energy 0.234963 Eh
Sum of electronic and zero-point Energies -1228.035365 Eh
Sum of electronic and thermal Energies -1228.018490 Eh
Sum of electronic and thermal Enthalpies -1228.017546 Eh
Sum of electronic and thermal Free Energies -1228.081876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5836 0.2936 -0.1184 6.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8436 -107.1693 -117.6811 0.2291 0.1240 1.2067

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