GENERAL INFO

Title: 000002491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 F 1 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: -1091.61765858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3861 -0.4939 1.1389 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9136 -127.9573 -128.3148 17.9456 -8.0198 -1.1974

JOB |

Energies

Energy Value Units
SCF Done: -1091.61764461 Eh
Zero-point correction 0.306902 Eh
Thermal correction to Energy 0.328920 Eh
Thermal correction to Enthalpy 0.329864 Eh
Thermal correction to Gibbs Free Energy 0.252316 Eh
Sum of electronic and zero-point Energies -1091.310743 Eh
Sum of electronic and thermal Energies -1091.288725 Eh
Sum of electronic and thermal Enthalpies -1091.287781 Eh
Sum of electronic and thermal Free Energies -1091.365328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3802 -0.5234 -1.1328 1.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9120 -127.5318 -128.5658 -18.0334 -7.4309 0.9533

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