GENERAL INFO

Title: 000095094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 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: -1036.40732015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2169 2.1466 1.6590 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8755 -91.5367 -87.2475 6.0913 7.4151 1.5596

JOB |

Energies

Energy Value Units
SCF Done: -1036.40732215 Eh
Zero-point correction 0.199961 Eh
Thermal correction to Energy 0.213017 Eh
Thermal correction to Enthalpy 0.213961 Eh
Thermal correction to Gibbs Free Energy 0.158174 Eh
Sum of electronic and zero-point Energies -1036.207361 Eh
Sum of electronic and thermal Energies -1036.194305 Eh
Sum of electronic and thermal Enthalpies -1036.193361 Eh
Sum of electronic and thermal Free Energies -1036.249148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6315 2.1540 -0.8434 3.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0912 -83.8076 -91.7487 5.3791 -0.6493 0.6165

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