GENERAL INFO

Title: 000133832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 F 1 N 3 O 1
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: -1228.56969875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6713 -0.6098 0.9606 1.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4007 -168.7583 -159.1945 8.1398 -8.7481 -8.1533

JOB |

Energies

Energy Value Units
SCF Done: -1228.56962605 Eh
Zero-point correction 0.421389 Eh
Thermal correction to Energy 0.445824 Eh
Thermal correction to Enthalpy 0.446768 Eh
Thermal correction to Gibbs Free Energy 0.361844 Eh
Sum of electronic and zero-point Energies -1228.148237 Eh
Sum of electronic and thermal Energies -1228.123802 Eh
Sum of electronic and thermal Enthalpies -1228.122858 Eh
Sum of electronic and thermal Free Energies -1228.207783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6953 0.6831 -0.8913 1.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8679 -166.4269 -160.9648 -8.8439 7.3930 -9.1853

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