GENERAL INFO

Title: 000155489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 F 2 N 2 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: -1421.57600391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1651 -4.7208 -4.6141 6.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5918 -175.8758 -174.2169 29.9870 23.4147 -1.4948

JOB |

Energies

Energy Value Units
SCF Done: -1421.57597090 Eh
Zero-point correction 0.378646 Eh
Thermal correction to Energy 0.405755 Eh
Thermal correction to Enthalpy 0.406700 Eh
Thermal correction to Gibbs Free Energy 0.317115 Eh
Sum of electronic and zero-point Energies -1421.197324 Eh
Sum of electronic and thermal Energies -1421.170216 Eh
Sum of electronic and thermal Enthalpies -1421.169271 Eh
Sum of electronic and thermal Free Energies -1421.258856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1262 6.5043 1.1318 6.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0788 -177.0542 -173.2465 -37.4516 -2.9382 0.7265

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