GENERAL INFO

Title: 000285941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClO
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: -1112.52381268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3946 4.7616 1.4430 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8930 -108.1155 -109.7582 12.1930 3.6637 3.2040

JOB |

Energies

Energy Value Units
SCF Done: -1112.52381645 Eh
Zero-point correction 0.211107 Eh
Thermal correction to Energy 0.225801 Eh
Thermal correction to Enthalpy 0.226745 Eh
Thermal correction to Gibbs Free Energy 0.165777 Eh
Sum of electronic and zero-point Energies -1112.312710 Eh
Sum of electronic and thermal Energies -1112.298016 Eh
Sum of electronic and thermal Enthalpies -1112.297072 Eh
Sum of electronic and thermal Free Energies -1112.358040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2797 4.6316 -0.2268 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2435 -98.9992 -111.6247 12.6291 -0.8469 2.3160

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