GENERAL INFO

Title: 000221400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO3
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: -1111.78035437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6719 2.8145 1.5014 3.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2882 -93.1085 -99.6893 -9.4641 -0.0443 -2.1103

JOB |

Energies

Energy Value Units
SCF Done: -1111.78030454 Eh
Zero-point correction 0.219342 Eh
Thermal correction to Energy 0.234219 Eh
Thermal correction to Enthalpy 0.235163 Eh
Thermal correction to Gibbs Free Energy 0.173755 Eh
Sum of electronic and zero-point Energies -1111.560963 Eh
Sum of electronic and thermal Energies -1111.546086 Eh
Sum of electronic and thermal Enthalpies -1111.545142 Eh
Sum of electronic and thermal Free Energies -1111.606549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7217 1.0956 2.9667 3.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9948 -96.6522 -97.5160 -4.5052 -6.7109 1.2188

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