GENERAL INFO

Title: 000135400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 F 1 N 2 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: -1474.95831927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7006 4.2802 -0.2257 7.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8298 -127.7311 -145.7819 0.6697 -4.0560 1.5553

JOB |

Energies

Energy Value Units
SCF Done: -1474.95829562 Eh
Zero-point correction 0.286334 Eh
Thermal correction to Energy 0.308483 Eh
Thermal correction to Enthalpy 0.309427 Eh
Thermal correction to Gibbs Free Energy 0.233982 Eh
Sum of electronic and zero-point Energies -1474.671962 Eh
Sum of electronic and thermal Energies -1474.649813 Eh
Sum of electronic and thermal Enthalpies -1474.648868 Eh
Sum of electronic and thermal Free Energies -1474.724314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8530 3.6748 1.7623 7.1321

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9474 -132.6915 -141.0710 2.0553 -1.9485 7.7855

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