GENERAL INFO

Title: 000247594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClO
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: -1113.72908373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4504 0.8261 -1.1210 2.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3443 -115.4399 -104.5501 -7.6337 -4.9408 1.2244

JOB |

Energies

Energy Value Units
SCF Done: -1113.72909111 Eh
Zero-point correction 0.231991 Eh
Thermal correction to Energy 0.246968 Eh
Thermal correction to Enthalpy 0.247913 Eh
Thermal correction to Gibbs Free Energy 0.188774 Eh
Sum of electronic and zero-point Energies -1113.497100 Eh
Sum of electronic and thermal Energies -1113.482123 Eh
Sum of electronic and thermal Enthalpies -1113.481179 Eh
Sum of electronic and thermal Free Energies -1113.540317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1183 -1.4577 -0.8162 2.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9592 -112.0895 -106.0111 -10.5265 6.2120 2.1761

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