GENERAL INFO

Title: 000093780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 F 1 N 3 O 2
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: -1307.27943211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2326 -1.5872 0.0534 2.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1515 -155.3135 -173.5193 -17.3654 5.6407 1.3640

JOB |

Energies

Energy Value Units
SCF Done: -1307.27940879 Eh
Zero-point correction 0.491777 Eh
Thermal correction to Energy 0.519910 Eh
Thermal correction to Enthalpy 0.520854 Eh
Thermal correction to Gibbs Free Energy 0.428000 Eh
Sum of electronic and zero-point Energies -1306.787632 Eh
Sum of electronic and thermal Energies -1306.759499 Eh
Sum of electronic and thermal Enthalpies -1306.758555 Eh
Sum of electronic and thermal Free Energies -1306.851408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2093 1.5983 0.1582 2.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6817 -155.8211 -173.5718 -17.2115 -6.8246 -0.1382

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