GENERAL INFO

Title: 000086409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 F 1 N 1 O 4
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: -1496.01193433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9826 -1.0859 -2.1201 3.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3603 -133.9669 -140.6190 -2.5100 -8.3162 -1.9300

JOB |

Energies

Energy Value Units
SCF Done: -1496.01192667 Eh
Zero-point correction 0.297774 Eh
Thermal correction to Energy 0.320120 Eh
Thermal correction to Enthalpy 0.321064 Eh
Thermal correction to Gibbs Free Energy 0.242187 Eh
Sum of electronic and zero-point Energies -1495.714153 Eh
Sum of electronic and thermal Energies -1495.691807 Eh
Sum of electronic and thermal Enthalpies -1495.690863 Eh
Sum of electronic and thermal Free Energies -1495.769740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0434 -1.8659 -1.3934 3.0982

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3274 -136.5971 -137.5246 -5.5357 -5.8158 -3.4831

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