GENERAL INFO

Title: 000146001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 F 1 N 2 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: -1329.06974262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1049 -1.6367 -1.3418 2.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9454 -172.4629 -181.4461 -2.6442 -1.2071 0.4418

JOB |

Energies

Energy Value Units
SCF Done: -1329.06967603 Eh
Zero-point correction 0.494140 Eh
Thermal correction to Energy 0.520990 Eh
Thermal correction to Enthalpy 0.521934 Eh
Thermal correction to Gibbs Free Energy 0.432720 Eh
Sum of electronic and zero-point Energies -1328.575536 Eh
Sum of electronic and thermal Energies -1328.548686 Eh
Sum of electronic and thermal Enthalpies -1328.547742 Eh
Sum of electronic and thermal Free Energies -1328.636956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9585 2.0621 -0.9045 2.9843

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1267 -179.8652 -174.7844 3.5264 -2.5558 -3.4736

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