GENERAL INFO

Title: 000239417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11ClO
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: -1150.60229674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1769 -1.8807 -1.3937 3.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5311 -100.4341 -115.8440 3.7787 -6.6061 -2.0332

JOB |

Energies

Energy Value Units
SCF Done: -1150.60226995 Eh
Zero-point correction 0.218145 Eh
Thermal correction to Energy 0.232706 Eh
Thermal correction to Enthalpy 0.233650 Eh
Thermal correction to Gibbs Free Energy 0.176203 Eh
Sum of electronic and zero-point Energies -1150.384125 Eh
Sum of electronic and thermal Energies -1150.369564 Eh
Sum of electronic and thermal Enthalpies -1150.368620 Eh
Sum of electronic and thermal Free Energies -1150.426067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9570 -2.0788 1.5840 3.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0272 -98.5248 -116.3879 -3.4372 -6.2674 1.0505

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