GENERAL INFO

Title: 000064719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1422.90484657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9987 -3.0809 1.8759 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1553 -181.2150 -199.7232 22.6873 -5.5761 8.0290

JOB |

Energies

Energy Value Units
SCF Done: -1422.90485586 Eh
Zero-point correction 0.460031 Eh
Thermal correction to Energy 0.489909 Eh
Thermal correction to Enthalpy 0.490853 Eh
Thermal correction to Gibbs Free Energy 0.394863 Eh
Sum of electronic and zero-point Energies -1422.444825 Eh
Sum of electronic and thermal Energies -1422.414947 Eh
Sum of electronic and thermal Enthalpies -1422.414003 Eh
Sum of electronic and thermal Free Energies -1422.509993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8278 -3.1926 -1.8634 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5881 -184.8473 -199.4355 -22.8244 -5.5070 -7.3643

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