GENERAL INFO

Title: 000121600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 3 P 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: -2413.24800864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0803 0.0208 3.4455 3.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1649 -146.8021 -161.7339 -0.1030 0.2944 -0.3076

JOB |

Energies

Energy Value Units
SCF Done: -2413.24801226 Eh
Zero-point correction 0.239191 Eh
Thermal correction to Energy 0.259442 Eh
Thermal correction to Enthalpy 0.260386 Eh
Thermal correction to Gibbs Free Energy 0.185387 Eh
Sum of electronic and zero-point Energies -2413.008821 Eh
Sum of electronic and thermal Energies -2412.988570 Eh
Sum of electronic and thermal Enthalpies -2412.987626 Eh
Sum of electronic and thermal Free Energies -2413.062625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0319 -3.4458 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1411 -146.8146 -159.6479 -0.1355 -0.1522 0.1055

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