GENERAL INFO

Title: 000148199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 F 3 N 2 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: -1483.70888388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0387 -2.9016 1.3010 3.7773

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8889 -144.8540 -135.0308 5.1209 -7.8705 -8.2276

JOB |

Energies

Energy Value Units
SCF Done: -1483.70885078 Eh
Zero-point correction 0.236068 Eh
Thermal correction to Energy 0.255288 Eh
Thermal correction to Enthalpy 0.256233 Eh
Thermal correction to Gibbs Free Energy 0.187131 Eh
Sum of electronic and zero-point Energies -1483.472783 Eh
Sum of electronic and thermal Energies -1483.453562 Eh
Sum of electronic and thermal Enthalpies -1483.452618 Eh
Sum of electronic and thermal Free Energies -1483.521720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4331 3.2208 -1.9259 3.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5421 -139.8697 -130.8908 17.8306 10.3841 1.1659

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