GENERAL INFO

Title: 000065673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 8 F 2 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: -1034.85359532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -3.4135 1.1828 3.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0299 -111.2907 -126.2065 0.0074 -0.0048 -8.4845

JOB |

Energies

Energy Value Units
SCF Done: -1034.85359591 Eh
Zero-point correction 0.199199 Eh
Thermal correction to Energy 0.215146 Eh
Thermal correction to Enthalpy 0.216090 Eh
Thermal correction to Gibbs Free Energy 0.155410 Eh
Sum of electronic and zero-point Energies -1034.654397 Eh
Sum of electronic and thermal Energies -1034.638450 Eh
Sum of electronic and thermal Enthalpies -1034.637506 Eh
Sum of electronic and thermal Free Energies -1034.698186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -3.4090 -1.1957 3.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0298 -111.0737 -126.1624 -0.0066 -0.0045 8.5611

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