GENERAL INFO

Title: 000211816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12F2N2O4
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: -1187.46594582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2833 -0.6913 -1.0900 1.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7111 -136.1668 -132.3984 -7.1619 -7.2989 2.7702

JOB |

Energies

Energy Value Units
SCF Done: -1187.46593828 Eh
Zero-point correction 0.247912 Eh
Thermal correction to Energy 0.268729 Eh
Thermal correction to Enthalpy 0.269673 Eh
Thermal correction to Gibbs Free Energy 0.193704 Eh
Sum of electronic and zero-point Energies -1187.218026 Eh
Sum of electronic and thermal Energies -1187.197209 Eh
Sum of electronic and thermal Enthalpies -1187.196265 Eh
Sum of electronic and thermal Free Energies -1187.272235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1625 -0.6372 1.1458 1.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4255 -134.8082 -132.3371 2.0763 -7.4918 -3.8983

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