GENERAL INFO

Title: 000182601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 3 N 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: -1128.22128633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9180 -0.2458 -1.1355 4.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4129 -139.1560 -128.7983 2.7232 8.3466 -2.5491

JOB |

Energies

Energy Value Units
SCF Done: -1128.22116764 Eh
Zero-point correction 0.370830 Eh
Thermal correction to Energy 0.392688 Eh
Thermal correction to Enthalpy 0.393632 Eh
Thermal correction to Gibbs Free Energy 0.317406 Eh
Sum of electronic and zero-point Energies -1127.850337 Eh
Sum of electronic and thermal Energies -1127.828480 Eh
Sum of electronic and thermal Enthalpies -1127.827536 Eh
Sum of electronic and thermal Free Energies -1127.903762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9234 -0.2956 1.1028 4.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4441 -138.7046 -128.7175 0.0408 -8.2599 -1.7810

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