GENERAL INFO

Title: 000003402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1310.29919797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6312 -0.7312 -0.0899 13.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7674 -146.0160 -154.4495 -6.2301 7.4057 5.5937

JOB |

Energies

Energy Value Units
SCF Done: -1310.29901753 Eh
Zero-point correction 0.484039 Eh
Thermal correction to Energy 0.510858 Eh
Thermal correction to Enthalpy 0.511802 Eh
Thermal correction to Gibbs Free Energy 0.422601 Eh
Sum of electronic and zero-point Energies -1309.814978 Eh
Sum of electronic and thermal Energies -1309.788160 Eh
Sum of electronic and thermal Enthalpies -1309.787215 Eh
Sum of electronic and thermal Free Energies -1309.876417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.5122 -1.9687 0.1001 12.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2818 -145.0457 -153.3057 -13.8086 7.8968 5.4879

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