GENERAL INFO

Title: 000292405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClO3
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: -1110.59153153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5278 2.4570 -1.6288 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4110 -98.3131 -97.5574 -5.0581 3.8306 0.2191

JOB |

Energies

Energy Value Units
SCF Done: -1110.59148994 Eh
Zero-point correction 0.194829 Eh
Thermal correction to Energy 0.209780 Eh
Thermal correction to Enthalpy 0.210725 Eh
Thermal correction to Gibbs Free Energy 0.149670 Eh
Sum of electronic and zero-point Energies -1110.396661 Eh
Sum of electronic and thermal Energies -1110.381710 Eh
Sum of electronic and thermal Enthalpies -1110.380765 Eh
Sum of electronic and thermal Free Energies -1110.441820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3174 -2.9530 -0.3836 2.9947

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2068 -97.0308 -97.1002 -5.0947 -3.5762 0.5531

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