GENERAL INFO

Title: 000114350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 F 1 N 1 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: -1235.97633527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7753 -0.4758 1.3606 4.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2851 -167.2911 -169.5641 -0.6947 4.9802 2.5357

JOB |

Energies

Energy Value Units
SCF Done: -1235.97601386 Eh
Zero-point correction 0.485672 Eh
Thermal correction to Energy 0.511481 Eh
Thermal correction to Enthalpy 0.512425 Eh
Thermal correction to Gibbs Free Energy 0.428391 Eh
Sum of electronic and zero-point Energies -1235.490342 Eh
Sum of electronic and thermal Energies -1235.464533 Eh
Sum of electronic and thermal Enthalpies -1235.463589 Eh
Sum of electronic and thermal Free Energies -1235.547623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8747 0.3542 0.9977 4.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0211 -175.4130 -165.3205 -6.3782 0.8409 -2.2483

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