GENERAL INFO

Title: 000260770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO2
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: -1188.88148103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4344 -1.7467 0.6700 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6452 -106.5801 -114.3798 5.6360 -2.0231 1.4587

JOB |

Energies

Energy Value Units
SCF Done: -1188.88146184 Eh
Zero-point correction 0.235879 Eh
Thermal correction to Energy 0.252763 Eh
Thermal correction to Enthalpy 0.253708 Eh
Thermal correction to Gibbs Free Energy 0.188779 Eh
Sum of electronic and zero-point Energies -1188.645583 Eh
Sum of electronic and thermal Energies -1188.628698 Eh
Sum of electronic and thermal Enthalpies -1188.627754 Eh
Sum of electronic and thermal Free Energies -1188.692683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3998 1.8168 -0.5448 2.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7562 -106.9901 -113.9580 -6.4977 1.9678 1.9864

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