GENERAL INFO

Title: 000176666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 F 1 N 2 O 2
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: -1054.55348269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1896 -1.3269 4.0555 4.7961

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4719 -141.0005 -122.8492 -13.2296 -5.1304 11.4299

JOB |

Energies

Energy Value Units
SCF Done: -1054.55345560 Eh
Zero-point correction 0.309938 Eh
Thermal correction to Energy 0.330458 Eh
Thermal correction to Enthalpy 0.331402 Eh
Thermal correction to Gibbs Free Energy 0.258141 Eh
Sum of electronic and zero-point Energies -1054.243518 Eh
Sum of electronic and thermal Energies -1054.222998 Eh
Sum of electronic and thermal Enthalpies -1054.222054 Eh
Sum of electronic and thermal Free Energies -1054.295315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4294 -0.0242 -3.3522 4.7957

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7239 -132.6139 -132.0252 18.0233 -0.8561 9.4296

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