GENERAL INFO

Title: 000243768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO5
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: -1262.01940153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5346 0.4711 -3.5783 7.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7951 -94.7091 -109.1546 3.7988 -1.3589 0.4634

JOB |

Energies

Energy Value Units
SCF Done: -1262.01941734 Eh
Zero-point correction 0.224166 Eh
Thermal correction to Energy 0.241547 Eh
Thermal correction to Enthalpy 0.242491 Eh
Thermal correction to Gibbs Free Energy 0.179265 Eh
Sum of electronic and zero-point Energies -1261.795251 Eh
Sum of electronic and thermal Energies -1261.777871 Eh
Sum of electronic and thermal Enthalpies -1261.776926 Eh
Sum of electronic and thermal Free Energies -1261.840153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7936 -0.2315 3.0854 7.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3192 -94.3947 -108.7180 -1.6107 0.1989 2.0552

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