GENERAL INFO

Title: 000114352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 F 1 N 1 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: -1235.97167344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7430 -1.5867 2.7579 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0259 -164.4898 -160.2337 -0.4778 -4.1579 -4.8241

JOB |

Energies

Energy Value Units
SCF Done: -1235.97156984 Eh
Zero-point correction 0.486157 Eh
Thermal correction to Energy 0.513379 Eh
Thermal correction to Enthalpy 0.514323 Eh
Thermal correction to Gibbs Free Energy 0.425260 Eh
Sum of electronic and zero-point Energies -1235.485413 Eh
Sum of electronic and thermal Energies -1235.458191 Eh
Sum of electronic and thermal Enthalpies -1235.457247 Eh
Sum of electronic and thermal Free Energies -1235.546309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6730 -0.6354 2.3686 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2848 -166.7041 -160.7214 -5.0438 0.1791 -5.9169

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