GENERAL INFO

Title: 000058212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 F 3 N 2 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: -1489.59446754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1535 0.4834 2.8316 14.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8278 -180.0154 -180.9814 -2.3812 1.2216 -6.5030

JOB |

Energies

Energy Value Units
SCF Done: -1489.59431589 Eh
Zero-point correction 0.484870 Eh
Thermal correction to Energy 0.514702 Eh
Thermal correction to Enthalpy 0.515646 Eh
Thermal correction to Gibbs Free Energy 0.420262 Eh
Sum of electronic and zero-point Energies -1489.109446 Eh
Sum of electronic and thermal Energies -1489.079614 Eh
Sum of electronic and thermal Enthalpies -1489.078670 Eh
Sum of electronic and thermal Free Energies -1489.174054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2199 -1.8047 1.7588 14.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1197 -174.0431 -186.7115 -2.1811 -0.9696 1.0346

Report data Creative Commons License
This HTML file Creative Commons License