GENERAL INFO

Title: 000050980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 F 2 N 1 O 4
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: -1557.93612469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 0.0949 -2.2671 2.2691

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5160 -205.3948 -194.4544 -26.1721 12.8480 16.7974

JOB |

Energies

Energy Value Units
SCF Done: -1557.93614994 Eh
Zero-point correction 0.426192 Eh
Thermal correction to Energy 0.457271 Eh
Thermal correction to Enthalpy 0.458215 Eh
Thermal correction to Gibbs Free Energy 0.358915 Eh
Sum of electronic and zero-point Energies -1557.509958 Eh
Sum of electronic and thermal Energies -1557.478879 Eh
Sum of electronic and thermal Enthalpies -1557.477935 Eh
Sum of electronic and thermal Free Energies -1557.577235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 0.4336 2.2261 2.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1570 -213.5112 -190.2307 26.3961 7.8231 -15.3092

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