GENERAL INFO

Title: 000052990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 F 1 N 1 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: -1157.68864501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 1.9313 1.3280 2.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9426 -154.3188 -142.3962 5.8089 -3.8009 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -1157.68859242 Eh
Zero-point correction 0.446633 Eh
Thermal correction to Energy 0.470822 Eh
Thermal correction to Enthalpy 0.471766 Eh
Thermal correction to Gibbs Free Energy 0.389104 Eh
Sum of electronic and zero-point Energies -1157.241959 Eh
Sum of electronic and thermal Energies -1157.217771 Eh
Sum of electronic and thermal Enthalpies -1157.216827 Eh
Sum of electronic and thermal Free Energies -1157.299488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1609 2.0263 1.1750 2.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3935 -153.9830 -142.2192 4.6303 -3.5163 0.7341

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