GENERAL INFO

Title: 000201085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1320.29102611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8448 -2.0371 3.0651 15.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6130 -144.7422 -146.9327 -0.2236 -1.0688 4.4137

JOB |

Energies

Energy Value Units
SCF Done: -1320.29098641 Eh
Zero-point correction 0.454844 Eh
Thermal correction to Energy 0.480006 Eh
Thermal correction to Enthalpy 0.480950 Eh
Thermal correction to Gibbs Free Energy 0.398435 Eh
Sum of electronic and zero-point Energies -1319.836142 Eh
Sum of electronic and thermal Energies -1319.810981 Eh
Sum of electronic and thermal Enthalpies -1319.810037 Eh
Sum of electronic and thermal Free Energies -1319.892551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3157 1.5021 3.1721 14.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8253 -143.6080 -147.3337 -4.6268 0.6046 -3.9876

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