GENERAL INFO

Title: 000176510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 F 2 N 2 O 3
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: -1112.33701407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2921 -5.3917 -2.3955 6.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8881 -127.3996 -131.6007 24.6627 7.0516 -3.4220

JOB |

Energies

Energy Value Units
SCF Done: -1112.33702390 Eh
Zero-point correction 0.244961 Eh
Thermal correction to Energy 0.264854 Eh
Thermal correction to Enthalpy 0.265798 Eh
Thermal correction to Gibbs Free Energy 0.193418 Eh
Sum of electronic and zero-point Energies -1112.092063 Eh
Sum of electronic and thermal Energies -1112.072170 Eh
Sum of electronic and thermal Enthalpies -1112.071226 Eh
Sum of electronic and thermal Free Energies -1112.143606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4011 5.5224 -2.0043 6.0396

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8250 -128.7937 -130.9659 24.4049 -5.2024 3.6260

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