GENERAL INFO

Title: 000030695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 3 O 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: -1955.15301174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4335 3.3260 -0.4243 3.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3401 -107.3017 -123.7392 2.1833 -0.0150 -0.7063

JOB |

Energies

Energy Value Units
SCF Done: -1955.15300865 Eh
Zero-point correction 0.180880 Eh
Thermal correction to Energy 0.196457 Eh
Thermal correction to Enthalpy 0.197401 Eh
Thermal correction to Gibbs Free Energy 0.134307 Eh
Sum of electronic and zero-point Energies -1954.972129 Eh
Sum of electronic and thermal Energies -1954.956552 Eh
Sum of electronic and thermal Enthalpies -1954.955608 Eh
Sum of electronic and thermal Free Energies -1955.018701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3862 -3.3582 0.0541 3.3808

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3699 -105.8611 -123.6770 -2.9824 -0.2205 0.6756

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