GENERAL INFO

Title: 000030761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 F 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1344.17865398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 -1.5187 2.9522 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2917 -160.5321 -159.0291 12.6590 -1.3866 5.9494

JOB |

Energies

Energy Value Units
SCF Done: -1344.17848214 Eh
Zero-point correction 0.443106 Eh
Thermal correction to Energy 0.467629 Eh
Thermal correction to Enthalpy 0.468573 Eh
Thermal correction to Gibbs Free Energy 0.386907 Eh
Sum of electronic and zero-point Energies -1343.735376 Eh
Sum of electronic and thermal Energies -1343.710854 Eh
Sum of electronic and thermal Enthalpies -1343.709909 Eh
Sum of electronic and thermal Free Energies -1343.791576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0327 2.2506 2.4212 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2381 -163.0872 -156.4551 11.4581 -2.6543 -4.8083

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