GENERAL INFO

Title: 000132634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1576.39368614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2757 -1.1607 0.0218 4.4305

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9631 -192.1316 -191.7344 15.7613 -11.4533 -6.0317

JOB |

Energies

Energy Value Units
SCF Done: -1576.39367498 Eh
Zero-point correction 0.460100 Eh
Thermal correction to Energy 0.492518 Eh
Thermal correction to Enthalpy 0.493463 Eh
Thermal correction to Gibbs Free Energy 0.391045 Eh
Sum of electronic and zero-point Energies -1575.933575 Eh
Sum of electronic and thermal Energies -1575.901157 Eh
Sum of electronic and thermal Enthalpies -1575.900212 Eh
Sum of electronic and thermal Free Energies -1576.002630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3043 1.0175 0.2617 4.4307

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.7997 -191.6288 -192.5005 15.4330 12.6610 5.6670

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