GENERAL INFO

Title: 000176676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105519
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: -1054.55743858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1945 2.8022 -3.5900 6.1915

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2110 -123.1943 -135.4492 15.5987 -5.1999 11.8604

JOB |

Energies

Energy Value Units
SCF Done: -1054.55741131 Eh
Zero-point correction 0.310525 Eh
Thermal correction to Energy 0.330875 Eh
Thermal correction to Enthalpy 0.331820 Eh
Thermal correction to Gibbs Free Energy 0.260079 Eh
Sum of electronic and zero-point Energies -1054.246887 Eh
Sum of electronic and thermal Energies -1054.226536 Eh
Sum of electronic and thermal Enthalpies -1054.225592 Eh
Sum of electronic and thermal Free Energies -1054.297333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4784 2.6633 3.3435 6.1910

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3425 -121.8163 -135.5531 -15.9900 -6.6385 -10.4602

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