GENERAL INFO

Title: 000003915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 F 1 N 2 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: -1366.16962807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2476 -2.7686 0.5645 3.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1333 -191.4283 -179.6951 9.6175 3.9510 -4.4670

JOB |

Energies

Energy Value Units
SCF Done: -1366.16956428 Eh
Zero-point correction 0.492251 Eh
Thermal correction to Energy 0.520607 Eh
Thermal correction to Enthalpy 0.521551 Eh
Thermal correction to Gibbs Free Energy 0.431221 Eh
Sum of electronic and zero-point Energies -1365.677314 Eh
Sum of electronic and thermal Energies -1365.648958 Eh
Sum of electronic and thermal Enthalpies -1365.648013 Eh
Sum of electronic and thermal Free Energies -1365.738343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2714 2.7109 0.7284 3.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3404 -191.9993 -179.2534 9.9477 -3.4072 3.6185

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