GENERAL INFO

Title: 000147741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87217
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: -1266.97909384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3685 -0.7957 -1.9232 3.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7738 -115.4376 -142.7791 6.2430 12.8760 -4.6986

JOB |

Energies

Energy Value Units
SCF Done: -1266.97913405 Eh
Zero-point correction 0.269078 Eh
Thermal correction to Energy 0.284800 Eh
Thermal correction to Enthalpy 0.285744 Eh
Thermal correction to Gibbs Free Energy 0.225310 Eh
Sum of electronic and zero-point Energies -1266.710056 Eh
Sum of electronic and thermal Energies -1266.694334 Eh
Sum of electronic and thermal Enthalpies -1266.693390 Eh
Sum of electronic and thermal Free Energies -1266.753824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4837 0.6785 -1.8199 3.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2947 -114.7441 -141.4218 5.1795 -12.4958 4.0323

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