GENERAL INFO

Title: 000197326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 F 1 N 3 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: -1418.29403582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1484 -4.0804 -1.8860 11.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1599 -182.9213 -168.3900 -9.7213 -1.4461 -0.0743

JOB |

Energies

Energy Value Units
SCF Done: -1418.29399798 Eh
Zero-point correction 0.468719 Eh
Thermal correction to Energy 0.499176 Eh
Thermal correction to Enthalpy 0.500120 Eh
Thermal correction to Gibbs Free Energy 0.404323 Eh
Sum of electronic and zero-point Energies -1417.825279 Eh
Sum of electronic and thermal Energies -1417.794822 Eh
Sum of electronic and thermal Enthalpies -1417.793878 Eh
Sum of electronic and thermal Free Energies -1417.889675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1799 3.5999 2.5679 11.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1909 -182.4933 -169.5059 10.2991 4.6539 -3.6986

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