GENERAL INFO

Title: 000096086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1035.18264729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2143 -3.9577 0.9426 5.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8469 -117.3423 -132.8675 -13.6303 2.0306 -5.5759

JOB |

Energies

Energy Value Units
SCF Done: -1035.18264441 Eh
Zero-point correction 0.268185 Eh
Thermal correction to Energy 0.288048 Eh
Thermal correction to Enthalpy 0.288992 Eh
Thermal correction to Gibbs Free Energy 0.217480 Eh
Sum of electronic and zero-point Energies -1034.914459 Eh
Sum of electronic and thermal Energies -1034.894596 Eh
Sum of electronic and thermal Enthalpies -1034.893652 Eh
Sum of electronic and thermal Free Energies -1034.965165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1586 -4.0227 -0.9146 5.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4988 -116.7502 -132.8750 13.0813 1.8520 5.6434

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