GENERAL INFO

Title: 000167528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -1111.34989243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.0972 -0.0550 4.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3238 -104.0510 -114.0475 0.0000 0.0033 -0.8810

JOB |

Energies

Energy Value Units
SCF Done: -1111.34989042 Eh
Zero-point correction 0.190149 Eh
Thermal correction to Energy 0.202482 Eh
Thermal correction to Enthalpy 0.203426 Eh
Thermal correction to Gibbs Free Energy 0.151126 Eh
Sum of electronic and zero-point Energies -1111.159741 Eh
Sum of electronic and thermal Energies -1111.147409 Eh
Sum of electronic and thermal Enthalpies -1111.146465 Eh
Sum of electronic and thermal Free Energies -1111.198765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -4.0835 -0.3390 4.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3267 -102.0204 -113.8467 0.0038 0.0028 1.5541

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