GENERAL INFO

Title: 000223503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131758
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: -1075.66919230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4725 -2.3991 -0.4762 3.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4375 -96.9862 -97.6996 -4.8119 4.8023 -0.3422

JOB |

Energies

Energy Value Units
SCF Done: -1075.66912821 Eh
Zero-point correction 0.227046 Eh
Thermal correction to Energy 0.241845 Eh
Thermal correction to Enthalpy 0.242789 Eh
Thermal correction to Gibbs Free Energy 0.182736 Eh
Sum of electronic and zero-point Energies -1075.442082 Eh
Sum of electronic and thermal Energies -1075.427283 Eh
Sum of electronic and thermal Enthalpies -1075.426339 Eh
Sum of electronic and thermal Free Energies -1075.486392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7899 -1.8596 0.9242 3.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7868 -97.9940 -96.8972 7.3681 1.4775 0.2475

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