GENERAL INFO

Title: 000023463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -961.455718889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6268 1.5716 -0.4073 3.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1478 -83.9802 -80.5343 -2.1997 -0.6831 -3.2200

JOB |

Energies

Energy Value Units
SCF Done: -961.455647088 Eh
Zero-point correction 0.208814 Eh
Thermal correction to Energy 0.221740 Eh
Thermal correction to Enthalpy 0.222684 Eh
Thermal correction to Gibbs Free Energy 0.168949 Eh
Sum of electronic and zero-point Energies -961.246833 Eh
Sum of electronic and thermal Energies -961.233907 Eh
Sum of electronic and thermal Enthalpies -961.232963 Eh
Sum of electronic and thermal Free Energies -961.286698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6833 -0.2543 1.4701 3.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8581 -84.1130 -80.5643 1.8381 -2.1817 3.2856

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