GENERAL INFO

Title: 000046165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 F 3 N 2 O 3
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: -1486.20858811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2934 2.5982 3.2765 7.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7321 -174.3794 -168.6878 32.2686 -6.9831 17.9830

JOB |

Energies

Energy Value Units
SCF Done: -1486.20852987 Eh
Zero-point correction 0.432991 Eh
Thermal correction to Energy 0.462120 Eh
Thermal correction to Enthalpy 0.463064 Eh
Thermal correction to Gibbs Free Energy 0.367221 Eh
Sum of electronic and zero-point Energies -1485.775539 Eh
Sum of electronic and thermal Energies -1485.746410 Eh
Sum of electronic and thermal Enthalpies -1485.745465 Eh
Sum of electronic and thermal Free Energies -1485.841309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8919 2.7745 -3.8331 7.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5677 -162.8786 -172.1248 -30.9929 -11.6329 -11.7141

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