GENERAL INFO

Title: 000040633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -1303.26027582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4986 0.5591 -0.1613 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7193 -109.0946 -123.7850 -8.4475 -3.1657 2.1168

JOB |

Energies

Energy Value Units
SCF Done: -1303.26024315 Eh
Zero-point correction 0.268636 Eh
Thermal correction to Energy 0.288027 Eh
Thermal correction to Enthalpy 0.288971 Eh
Thermal correction to Gibbs Free Energy 0.217524 Eh
Sum of electronic and zero-point Energies -1302.991608 Eh
Sum of electronic and thermal Energies -1302.972216 Eh
Sum of electronic and thermal Enthalpies -1302.971272 Eh
Sum of electronic and thermal Free Energies -1303.042719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4457 -0.8375 0.0873 3.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6286 -108.3752 -123.3891 6.4755 3.4373 3.4000

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