GENERAL INFO

Title: 000246600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClO
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: -1074.46694827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3363 0.7980 0.9390 1.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6089 -100.9135 -103.9316 2.5910 6.0084 -6.6207

JOB |

Energies

Energy Value Units
SCF Done: -1074.46697922 Eh
Zero-point correction 0.205860 Eh
Thermal correction to Energy 0.219506 Eh
Thermal correction to Enthalpy 0.220450 Eh
Thermal correction to Gibbs Free Energy 0.162676 Eh
Sum of electronic and zero-point Energies -1074.261120 Eh
Sum of electronic and thermal Energies -1074.247473 Eh
Sum of electronic and thermal Enthalpies -1074.246529 Eh
Sum of electronic and thermal Free Energies -1074.304303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4649 -1.1547 0.2871 1.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4077 -106.9337 -95.2896 -8.8364 -1.5869 3.1641

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