GENERAL INFO

Title: 000296764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189500
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: -1152.98607043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1572 2.9436 1.5682 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6906 -117.9555 -109.7775 -13.1436 -7.9447 -7.2718

JOB |

Energies

Energy Value Units
SCF Done: -1152.98604285 Eh
Zero-point correction 0.261318 Eh
Thermal correction to Energy 0.278111 Eh
Thermal correction to Enthalpy 0.279056 Eh
Thermal correction to Gibbs Free Energy 0.213963 Eh
Sum of electronic and zero-point Energies -1152.724725 Eh
Sum of electronic and thermal Energies -1152.707931 Eh
Sum of electronic and thermal Enthalpies -1152.706987 Eh
Sum of electronic and thermal Free Energies -1152.772080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2891 2.6073 -1.9343 3.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1434 -114.3540 -111.3786 10.9581 -9.1498 7.1883

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