GENERAL INFO

Title: 000158651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 1 F 1 N 1 O 3
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: -1379.21775895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2821 -2.0489 1.1321 5.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4930 -124.6321 -120.7752 0.0917 0.1056 -9.5225

JOB |

Energies

Energy Value Units
SCF Done: -1379.21776857 Eh
Zero-point correction 0.222464 Eh
Thermal correction to Energy 0.240033 Eh
Thermal correction to Enthalpy 0.240977 Eh
Thermal correction to Gibbs Free Energy 0.176250 Eh
Sum of electronic and zero-point Energies -1378.995305 Eh
Sum of electronic and thermal Energies -1378.977736 Eh
Sum of electronic and thermal Enthalpies -1378.976791 Eh
Sum of electronic and thermal Free Energies -1379.041518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2935 2.0685 1.0397 5.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3451 -123.8383 -121.5532 0.6172 0.3612 9.6915

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