GENERAL INFO

Title: 000223558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131707
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: -1075.65486517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 0.2242 -0.5520 1.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4793 -105.4271 -93.8508 -2.8728 8.4560 -4.4488

JOB |

Energies

Energy Value Units
SCF Done: -1075.65491849 Eh
Zero-point correction 0.227408 Eh
Thermal correction to Energy 0.242062 Eh
Thermal correction to Enthalpy 0.243006 Eh
Thermal correction to Gibbs Free Energy 0.182927 Eh
Sum of electronic and zero-point Energies -1075.427511 Eh
Sum of electronic and thermal Energies -1075.412856 Eh
Sum of electronic and thermal Enthalpies -1075.411912 Eh
Sum of electronic and thermal Free Energies -1075.471991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4855 0.2673 -0.0468 1.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2299 -88.8590 -106.9480 -5.0821 0.1123 0.0192

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