GENERAL INFO

Title: 000289863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H10Cl6O5
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: -3940.67077679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9169 -1.2523 3.5511 6.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3008 -219.0630 -235.7618 -1.3980 12.8604 0.2861

JOB |

Energies

Energy Value Units
SCF Done: -3940.67071403 Eh
Zero-point correction 0.259062 Eh
Thermal correction to Energy 0.287212 Eh
Thermal correction to Enthalpy 0.288157 Eh
Thermal correction to Gibbs Free Energy 0.200007 Eh
Sum of electronic and zero-point Energies -3940.411652 Eh
Sum of electronic and thermal Energies -3940.383502 Eh
Sum of electronic and thermal Enthalpies -3940.382557 Eh
Sum of electronic and thermal Free Energies -3940.470707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9464 0.6768 3.6639 6.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6304 -219.1633 -236.7087 -0.4554 -14.5655 -1.0338

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