GENERAL INFO

Title: 000178907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 F 1 N 2 O 4
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: -1163.23296421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9039 2.9939 -0.4492 4.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2431 -117.7925 -131.1880 5.8951 2.7892 -9.7776

JOB |

Energies

Energy Value Units
SCF Done: -1163.23302058 Eh
Zero-point correction 0.246013 Eh
Thermal correction to Energy 0.266187 Eh
Thermal correction to Enthalpy 0.267131 Eh
Thermal correction to Gibbs Free Energy 0.194813 Eh
Sum of electronic and zero-point Energies -1162.987008 Eh
Sum of electronic and thermal Energies -1162.966833 Eh
Sum of electronic and thermal Enthalpies -1162.965889 Eh
Sum of electronic and thermal Free Energies -1163.038208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7340 3.1808 -0.0698 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1565 -114.2948 -134.4642 2.9492 5.0881 -6.9633

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