GENERAL INFO

Title: 000062616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Cl 3 O 3
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: -2375.43564204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4803 2.3289 1.1725 5.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5870 -190.1560 -162.2350 0.5864 -10.4531 6.7081

JOB |

Energies

Energy Value Units
SCF Done: -2375.43555051 Eh
Zero-point correction 0.294758 Eh
Thermal correction to Energy 0.319133 Eh
Thermal correction to Enthalpy 0.320077 Eh
Thermal correction to Gibbs Free Energy 0.235008 Eh
Sum of electronic and zero-point Energies -2375.140793 Eh
Sum of electronic and thermal Energies -2375.116418 Eh
Sum of electronic and thermal Enthalpies -2375.115474 Eh
Sum of electronic and thermal Free Energies -2375.200543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3616 -2.4534 1.3539 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0674 -190.0091 -161.1037 4.0638 10.1889 -4.3680

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