GENERAL INFO

Title: 000056770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 13 Cl 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: -1266.97768586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1047 1.0148 1.7399 2.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2859 -117.2478 -142.2513 7.4697 8.3274 -7.4471

JOB |

Energies

Energy Value Units
SCF Done: -1266.97764204 Eh
Zero-point correction 0.269312 Eh
Thermal correction to Energy 0.284969 Eh
Thermal correction to Enthalpy 0.285913 Eh
Thermal correction to Gibbs Free Energy 0.226116 Eh
Sum of electronic and zero-point Energies -1266.708331 Eh
Sum of electronic and thermal Energies -1266.692673 Eh
Sum of electronic and thermal Enthalpies -1266.691729 Eh
Sum of electronic and thermal Free Energies -1266.751526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2820 0.7470 -1.6497 2.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3454 -115.3497 -141.1752 -6.1690 9.0134 6.2792

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