GENERAL INFO

Title: 000134002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 F 1 N 2 O 3
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: -1248.64654694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3374 -3.9445 -0.9534 4.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9132 -159.1927 -153.4196 -14.8552 -0.6326 3.4514

JOB |

Energies

Energy Value Units
SCF Done: -1248.64654395 Eh
Zero-point correction 0.422452 Eh
Thermal correction to Energy 0.448263 Eh
Thermal correction to Enthalpy 0.449207 Eh
Thermal correction to Gibbs Free Energy 0.363358 Eh
Sum of electronic and zero-point Energies -1248.224092 Eh
Sum of electronic and thermal Energies -1248.198281 Eh
Sum of electronic and thermal Enthalpies -1248.197337 Eh
Sum of electronic and thermal Free Energies -1248.283186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4021 3.9571 -0.7958 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4714 -159.3063 -153.6928 -15.3412 0.8140 -3.2834

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