GENERAL INFO

Title: 000211815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18F2N2O4
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: -1305.21761942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4127 -168.7388 -148.1833 4.7265 -0.0003 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1305.21762057 Eh
Zero-point correction 0.331900 Eh
Thermal correction to Energy 0.357271 Eh
Thermal correction to Enthalpy 0.358215 Eh
Thermal correction to Gibbs Free Energy 0.268015 Eh
Sum of electronic and zero-point Energies -1304.885720 Eh
Sum of electronic and thermal Energies -1304.860350 Eh
Sum of electronic and thermal Enthalpies -1304.859405 Eh
Sum of electronic and thermal Free Energies -1304.949606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0006 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.4437 -168.7082 -148.1832 4.6291 -0.0003 0.0002

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