GENERAL INFO

Title: 000178883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 Br 1 F 3 N 2 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: -1570.59097046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1739 -1.3429 -4.1582 4.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3887 -168.9007 -192.0919 -11.4191 7.4674 1.4811

JOB |

Energies

Energy Value Units
SCF Done: -1570.59094802 Eh
Zero-point correction 0.357658 Eh
Thermal correction to Energy 0.387937 Eh
Thermal correction to Enthalpy 0.388881 Eh
Thermal correction to Gibbs Free Energy 0.290471 Eh
Sum of electronic and zero-point Energies -1570.233290 Eh
Sum of electronic and thermal Energies -1570.203011 Eh
Sum of electronic and thermal Enthalpies -1570.202067 Eh
Sum of electronic and thermal Free Energies -1570.300477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7804 1.8827 3.8694 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3877 -174.4450 -190.2613 18.1194 -7.8424 1.5258

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