GENERAL INFO

Title: 000002956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 2 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: -1500.34408958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8733 -2.7913 -3.4238 4.7982

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6582 -168.1649 -188.3696 -11.7985 5.5587 -2.0217

JOB |

Energies

Energy Value Units
SCF Done: -1500.34406239 Eh
Zero-point correction 0.449004 Eh
Thermal correction to Energy 0.479501 Eh
Thermal correction to Enthalpy 0.480446 Eh
Thermal correction to Gibbs Free Energy 0.384815 Eh
Sum of electronic and zero-point Energies -1499.895058 Eh
Sum of electronic and thermal Energies -1499.864561 Eh
Sum of electronic and thermal Enthalpies -1499.863617 Eh
Sum of electronic and thermal Free Energies -1499.959248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3871 2.5903 -3.7946 4.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6910 -166.0838 -188.7988 -11.3658 -3.5545 -0.6904

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