GENERAL INFO

Title: 000201091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 F 3 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: -1322.28323318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9252 -2.1264 -1.9632 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1855 -160.7752 -160.5681 -6.1546 -14.7678 1.7420

JOB |

Energies

Energy Value Units
SCF Done: -1322.28327299 Eh
Zero-point correction 0.479029 Eh
Thermal correction to Energy 0.508473 Eh
Thermal correction to Enthalpy 0.509417 Eh
Thermal correction to Gibbs Free Energy 0.413291 Eh
Sum of electronic and zero-point Energies -1321.804244 Eh
Sum of electronic and thermal Energies -1321.774800 Eh
Sum of electronic and thermal Enthalpies -1321.773856 Eh
Sum of electronic and thermal Free Energies -1321.869982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0148 -2.0209 2.0291 3.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1028 -160.6450 -159.8185 5.7296 -15.0269 -2.3670

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