GENERAL INFO

Title: 000229369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141642
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: -1152.97052339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4041 -0.9581 2.0747 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2063 -113.6651 -107.8976 -3.2161 1.0928 -0.7913

JOB |

Energies

Energy Value Units
SCF Done: -1152.97050198 Eh
Zero-point correction 0.260665 Eh
Thermal correction to Energy 0.277472 Eh
Thermal correction to Enthalpy 0.278416 Eh
Thermal correction to Gibbs Free Energy 0.213389 Eh
Sum of electronic and zero-point Energies -1152.709837 Eh
Sum of electronic and thermal Energies -1152.693030 Eh
Sum of electronic and thermal Enthalpies -1152.692086 Eh
Sum of electronic and thermal Free Energies -1152.757113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3636 -1.6578 1.6578 4.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0678 -112.4209 -109.0180 -3.9876 0.7500 -2.2978

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