GENERAL INFO

Title: 000298325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO
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: -1037.59508208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0550 -1.4233 -1.0437 1.7658

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5235 -98.4912 -96.5084 18.8530 -0.6752 -2.6959

JOB |

Energies

Energy Value Units
SCF Done: -1037.59510372 Eh
Zero-point correction 0.222949 Eh
Thermal correction to Energy 0.236403 Eh
Thermal correction to Enthalpy 0.237347 Eh
Thermal correction to Gibbs Free Energy 0.180994 Eh
Sum of electronic and zero-point Energies -1037.372155 Eh
Sum of electronic and thermal Energies -1037.358701 Eh
Sum of electronic and thermal Enthalpies -1037.357756 Eh
Sum of electronic and thermal Free Energies -1037.414109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0635 -1.4390 1.0214 1.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8190 -96.9338 -96.7022 -19.5634 -0.4555 2.5329

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