GENERAL INFO

Title: 000063524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 F 1 N 3 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: -1223.11848064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3541 -1.6779 1.1004 2.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2025 -157.6985 -144.8276 7.5402 8.3060 4.3182

JOB |

Energies

Energy Value Units
SCF Done: -1223.11845135 Eh
Zero-point correction 0.337586 Eh
Thermal correction to Energy 0.360632 Eh
Thermal correction to Enthalpy 0.361576 Eh
Thermal correction to Gibbs Free Energy 0.283812 Eh
Sum of electronic and zero-point Energies -1222.780866 Eh
Sum of electronic and thermal Energies -1222.757819 Eh
Sum of electronic and thermal Enthalpies -1222.756875 Eh
Sum of electronic and thermal Free Energies -1222.834639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3930 -1.5521 -1.2293 2.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4367 -157.1124 -145.4558 -7.2794 8.1291 -5.2820

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