GENERAL INFO

Title: 000151515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 Cl 1 O 2
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: -1186.48022608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 3.5168 0.3388 3.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9471 -108.6785 -115.1609 -16.7804 -1.4475 -0.0926

JOB |

Energies

Energy Value Units
SCF Done: -1186.48022617 Eh
Zero-point correction 0.194320 Eh
Thermal correction to Energy 0.208372 Eh
Thermal correction to Enthalpy 0.209316 Eh
Thermal correction to Gibbs Free Energy 0.151478 Eh
Sum of electronic and zero-point Energies -1186.285906 Eh
Sum of electronic and thermal Energies -1186.271855 Eh
Sum of electronic and thermal Enthalpies -1186.270910 Eh
Sum of electronic and thermal Free Energies -1186.328748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1545 -3.5295 0.0441 3.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2036 -107.7949 -115.0976 -18.3939 0.0981 0.5042

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