GENERAL INFO

Title: 000135817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 F 1 N 1 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: -1310.11561702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2625 3.2623 -4.1979 5.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8581 -156.8721 -171.4452 23.7341 6.4536 -3.6679

JOB |

Energies

Energy Value Units
SCF Done: -1310.11551474 Eh
Zero-point correction 0.480072 Eh
Thermal correction to Energy 0.507826 Eh
Thermal correction to Enthalpy 0.508770 Eh
Thermal correction to Gibbs Free Energy 0.417169 Eh
Sum of electronic and zero-point Energies -1309.635443 Eh
Sum of electronic and thermal Energies -1309.607689 Eh
Sum of electronic and thermal Enthalpies -1309.606745 Eh
Sum of electronic and thermal Free Energies -1309.698346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4223 -3.5704 3.8841 5.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1044 -160.7459 -173.8877 -21.6784 -7.5111 -3.9310

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