GENERAL INFO

Title: 000015579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1229.53326333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7071 1.1896 0.4846 2.9964

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6645 -109.8316 -125.5889 -11.1590 0.4214 -0.1527

JOB |

Energies

Energy Value Units
SCF Done: -1229.53314272 Eh
Zero-point correction 0.298871 Eh
Thermal correction to Energy 0.318222 Eh
Thermal correction to Enthalpy 0.319166 Eh
Thermal correction to Gibbs Free Energy 0.248518 Eh
Sum of electronic and zero-point Energies -1229.234272 Eh
Sum of electronic and thermal Energies -1229.214921 Eh
Sum of electronic and thermal Enthalpies -1229.213976 Eh
Sum of electronic and thermal Free Energies -1229.284625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8554 0.7704 -0.4870 2.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3864 -106.2369 -125.5591 10.7113 0.2530 -0.3086

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