GENERAL INFO

Title: 000039631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 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: -1189.79284735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 2.1931 0.9211 2.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9528 -138.0752 -147.1675 0.9933 6.7414 0.1126

JOB |

Energies

Energy Value Units
SCF Done: -1189.79287632 Eh
Zero-point correction 0.342079 Eh
Thermal correction to Energy 0.363367 Eh
Thermal correction to Enthalpy 0.364311 Eh
Thermal correction to Gibbs Free Energy 0.290541 Eh
Sum of electronic and zero-point Energies -1189.450797 Eh
Sum of electronic and thermal Energies -1189.429509 Eh
Sum of electronic and thermal Enthalpies -1189.428565 Eh
Sum of electronic and thermal Free Energies -1189.502335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 2.2339 0.7856 2.3810

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0856 -137.8615 -147.1470 0.3857 6.6387 -0.0672

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