GENERAL INFO

Title: 000110716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 O 1
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: -1075.66033011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1385 -2.1058 -0.2167 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5429 -105.3498 -97.4959 -2.8237 1.8113 1.9741

JOB |

Energies

Energy Value Units
SCF Done: -1075.66025575 Eh
Zero-point correction 0.227437 Eh
Thermal correction to Energy 0.241935 Eh
Thermal correction to Enthalpy 0.242880 Eh
Thermal correction to Gibbs Free Energy 0.184469 Eh
Sum of electronic and zero-point Energies -1075.432818 Eh
Sum of electronic and thermal Energies -1075.418320 Eh
Sum of electronic and thermal Enthalpies -1075.417376 Eh
Sum of electronic and thermal Free Energies -1075.475787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4174 -1.7888 0.1027 3.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3957 -103.6771 -97.7271 2.9105 2.1120 -1.9326

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