GENERAL INFO

Title: 000179059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 F 1 N 3 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: -1262.14648743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8855 4.9766 3.2941 6.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0029 -108.7741 -113.5575 1.3157 8.3224 0.4341

JOB |

Energies

Energy Value Units
SCF Done: -1262.14646454 Eh
Zero-point correction 0.211662 Eh
Thermal correction to Energy 0.228486 Eh
Thermal correction to Enthalpy 0.229430 Eh
Thermal correction to Gibbs Free Energy 0.165709 Eh
Sum of electronic and zero-point Energies -1261.934802 Eh
Sum of electronic and thermal Energies -1261.917979 Eh
Sum of electronic and thermal Enthalpies -1261.917035 Eh
Sum of electronic and thermal Free Energies -1261.980756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0513 5.4342 2.4009 6.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7029 -109.9763 -114.1699 1.5982 7.3235 -0.8468

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