GENERAL INFO

Title: 000131620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 F 1 N 4 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: -1358.07615207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6311 -1.7543 -1.8680 4.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4262 -166.0521 -186.0542 -29.8505 -10.3848 -11.5939

JOB |

Energies

Energy Value Units
SCF Done: -1358.07614622 Eh
Zero-point correction 0.436836 Eh
Thermal correction to Energy 0.462747 Eh
Thermal correction to Enthalpy 0.463691 Eh
Thermal correction to Gibbs Free Energy 0.376725 Eh
Sum of electronic and zero-point Energies -1357.639310 Eh
Sum of electronic and thermal Energies -1357.613399 Eh
Sum of electronic and thermal Enthalpies -1357.612455 Eh
Sum of electronic and thermal Free Energies -1357.699421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7012 -2.4603 0.0231 4.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5870 -189.6942 -164.0569 26.4612 14.5635 8.2636

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