GENERAL INFO

Title: 000278907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15FN2O
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: -940.202263655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3877 -3.8491 0.1745 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0186 -133.4645 -116.7642 4.1045 19.9750 -3.9504

JOB |

Energies

Energy Value Units
SCF Done: -940.202258949 Eh
Zero-point correction 0.281197 Eh
Thermal correction to Energy 0.298983 Eh
Thermal correction to Enthalpy 0.299928 Eh
Thermal correction to Gibbs Free Energy 0.233380 Eh
Sum of electronic and zero-point Energies -939.921062 Eh
Sum of electronic and thermal Energies -939.903276 Eh
Sum of electronic and thermal Enthalpies -939.902331 Eh
Sum of electronic and thermal Free Energies -939.968879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1944 3.9064 0.2913 4.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2536 -132.9221 -116.8206 5.5701 -19.9673 2.6121

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