GENERAL INFO

Title: 000060703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 1 F 1 N 1 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: -1464.40867749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1150 -1.4649 2.5333 4.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0983 -145.5690 -146.6354 9.1346 2.2558 0.4824

JOB |

Energies

Energy Value Units
SCF Done: -1464.40871633 Eh
Zero-point correction 0.383964 Eh
Thermal correction to Energy 0.406150 Eh
Thermal correction to Enthalpy 0.407094 Eh
Thermal correction to Gibbs Free Energy 0.328637 Eh
Sum of electronic and zero-point Energies -1464.024752 Eh
Sum of electronic and thermal Energies -1464.002567 Eh
Sum of electronic and thermal Enthalpies -1464.001623 Eh
Sum of electronic and thermal Free Energies -1464.080080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0708 1.7615 -2.3954 4.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5947 -145.8378 -146.4314 -9.2287 -3.2873 0.4919

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