GENERAL INFO

Title: 000244977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClO4
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: -1454.50614955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5472 0.4948 -2.2875 3.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4656 -140.2842 -135.1248 12.2685 -2.7721 3.1962

JOB |

Energies

Energy Value Units
SCF Done: -1454.50620854 Eh
Zero-point correction 0.284816 Eh
Thermal correction to Energy 0.305934 Eh
Thermal correction to Enthalpy 0.306878 Eh
Thermal correction to Gibbs Free Energy 0.231698 Eh
Sum of electronic and zero-point Energies -1454.221393 Eh
Sum of electronic and thermal Energies -1454.200275 Eh
Sum of electronic and thermal Enthalpies -1454.199331 Eh
Sum of electronic and thermal Free Energies -1454.274510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4999 1.0012 -2.1695 3.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2128 -134.7338 -139.8414 7.6546 10.6611 -3.0093

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