GENERAL INFO

Title: 000210122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 F 3 N 3 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: -1160.53095377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3897 1.9618 -0.4746 6.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1324 -135.1740 -141.3635 17.8135 -3.6030 1.2127

JOB |

Energies

Energy Value Units
SCF Done: -1160.53093429 Eh
Zero-point correction 0.363296 Eh
Thermal correction to Energy 0.385727 Eh
Thermal correction to Enthalpy 0.386671 Eh
Thermal correction to Gibbs Free Energy 0.309875 Eh
Sum of electronic and zero-point Energies -1160.167639 Eh
Sum of electronic and thermal Energies -1160.145208 Eh
Sum of electronic and thermal Enthalpies -1160.144263 Eh
Sum of electronic and thermal Free Energies -1160.221059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3821 -2.0065 0.3776 6.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8712 -135.3415 -141.3136 -17.2522 2.8179 1.5551

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