GENERAL INFO

Title: 000235591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12FNO2
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: -958.889639465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5319 -1.8380 -4.1770 7.1712

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7636 -122.6325 -105.9073 1.1939 0.5837 10.3710

JOB |

Energies

Energy Value Units
SCF Done: -958.889697331 Eh
Zero-point correction 0.246411 Eh
Thermal correction to Energy 0.263119 Eh
Thermal correction to Enthalpy 0.264063 Eh
Thermal correction to Gibbs Free Energy 0.201160 Eh
Sum of electronic and zero-point Energies -958.643286 Eh
Sum of electronic and thermal Energies -958.626579 Eh
Sum of electronic and thermal Enthalpies -958.625634 Eh
Sum of electronic and thermal Free Energies -958.688537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2428 4.8925 0.0108 7.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5377 -100.3834 -127.6463 1.6323 -0.0391 -0.0049

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