GENERAL INFO

Title: 000134153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 F 3 N 2 O 4
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: -1562.60809171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 5.4058 1.7962 5.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8414 -186.8389 -178.7862 -3.6421 13.1725 14.0200

JOB |

Energies

Energy Value Units
SCF Done: -1562.60803893 Eh
Zero-point correction 0.458513 Eh
Thermal correction to Energy 0.490107 Eh
Thermal correction to Enthalpy 0.491051 Eh
Thermal correction to Gibbs Free Energy 0.391382 Eh
Sum of electronic and zero-point Energies -1562.149526 Eh
Sum of electronic and thermal Energies -1562.117932 Eh
Sum of electronic and thermal Enthalpies -1562.116987 Eh
Sum of electronic and thermal Free Energies -1562.216657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4826 5.0142 2.4584 5.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0644 -191.4102 -173.8495 -7.0509 10.0367 13.1721

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