GENERAL INFO

Title: 000223557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClO
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: -1075.65505283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 -0.5190 0.4581 0.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2930 -100.7562 -101.7980 -3.2027 3.3201 -5.6309

JOB |

Energies

Energy Value Units
SCF Done: -1075.65500927 Eh
Zero-point correction 0.227172 Eh
Thermal correction to Energy 0.241895 Eh
Thermal correction to Enthalpy 0.242840 Eh
Thermal correction to Gibbs Free Energy 0.183241 Eh
Sum of electronic and zero-point Energies -1075.427838 Eh
Sum of electronic and thermal Energies -1075.413114 Eh
Sum of electronic and thermal Enthalpies -1075.412170 Eh
Sum of electronic and thermal Free Energies -1075.471768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2310 -0.6732 0.0113 0.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1764 -94.2960 -106.9386 5.5729 -0.0102 0.0209

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