GENERAL INFO

Title: 000062276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 F 3 N 1 O 7
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: -2071.90097434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2421 -2.1584 -2.0365 3.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1228 -154.9897 -182.9433 8.8835 9.1713 -1.4088

JOB |

Energies

Energy Value Units
SCF Done: -2071.90096994 Eh
Zero-point correction 0.312852 Eh
Thermal correction to Energy 0.342305 Eh
Thermal correction to Enthalpy 0.343250 Eh
Thermal correction to Gibbs Free Energy 0.246305 Eh
Sum of electronic and zero-point Energies -2071.588118 Eh
Sum of electronic and thermal Energies -2071.558665 Eh
Sum of electronic and thermal Enthalpies -2071.557720 Eh
Sum of electronic and thermal Free Energies -2071.654665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1709 2.4188 -1.8081 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.0257 -156.3805 -181.9611 12.5884 -7.9943 4.1550

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