GENERAL INFO

Title: 000233848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClO
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: -1152.94880109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1018 1.1691 0.0669 1.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0791 -111.2781 -110.3006 -3.3688 -1.7893 -3.7645

JOB |

Energies

Energy Value Units
SCF Done: -1152.94878178 Eh
Zero-point correction 0.260800 Eh
Thermal correction to Energy 0.277404 Eh
Thermal correction to Enthalpy 0.278349 Eh
Thermal correction to Gibbs Free Energy 0.215423 Eh
Sum of electronic and zero-point Energies -1152.687982 Eh
Sum of electronic and thermal Energies -1152.671377 Eh
Sum of electronic and thermal Enthalpies -1152.670433 Eh
Sum of electronic and thermal Free Energies -1152.733359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0459 -1.2210 0.0004 1.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5845 -111.4539 -109.6185 3.7191 1.3414 -3.5054

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