GENERAL INFO

Title: 000283100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13ClO
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: -1265.96537171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6672 -0.8540 -1.2124 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0366 -128.6685 -127.5761 -13.1592 4.7012 -0.8395

JOB |

Energies

Energy Value Units
SCF Done: -1265.96534429 Eh
Zero-point correction 0.258569 Eh
Thermal correction to Energy 0.275093 Eh
Thermal correction to Enthalpy 0.276038 Eh
Thermal correction to Gibbs Free Energy 0.213308 Eh
Sum of electronic and zero-point Energies -1265.706775 Eh
Sum of electronic and thermal Energies -1265.690251 Eh
Sum of electronic and thermal Enthalpies -1265.689307 Eh
Sum of electronic and thermal Free Energies -1265.752037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7026 -0.1860 1.4548 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4801 -130.3321 -128.8616 11.3020 -0.8912 1.0249

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