GENERAL INFO

Title: 000244248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149368
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: -1265.94489949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5035 -2.4193 -0.3885 2.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0165 -119.9884 -136.0308 -7.2591 -1.1192 2.5874

JOB |

Energies

Energy Value Units
SCF Done: -1265.94488691 Eh
Zero-point correction 0.257147 Eh
Thermal correction to Energy 0.274384 Eh
Thermal correction to Enthalpy 0.275328 Eh
Thermal correction to Gibbs Free Energy 0.208506 Eh
Sum of electronic and zero-point Energies -1265.687740 Eh
Sum of electronic and thermal Energies -1265.670503 Eh
Sum of electronic and thermal Enthalpies -1265.669559 Eh
Sum of electronic and thermal Free Energies -1265.736381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4417 -2.4872 -0.0038 2.8749

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8544 -119.4974 -136.4330 -8.6605 -0.2870 -0.0187

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