GENERAL INFO

Title: 000053814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 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: -1264.01161507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5745 0.4657 0.8366 3.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3297 -112.4084 -114.4118 -3.2235 -0.7794 3.4281

JOB |

Energies

Energy Value Units
SCF Done: -1264.01160752 Eh
Zero-point correction 0.240139 Eh
Thermal correction to Energy 0.257244 Eh
Thermal correction to Enthalpy 0.258188 Eh
Thermal correction to Gibbs Free Energy 0.191588 Eh
Sum of electronic and zero-point Energies -1263.771468 Eh
Sum of electronic and thermal Energies -1263.754364 Eh
Sum of electronic and thermal Enthalpies -1263.753420 Eh
Sum of electronic and thermal Free Energies -1263.820019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5206 -0.9179 0.6739 3.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4459 -109.9393 -116.4933 -3.3700 -0.4813 -1.9536

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