GENERAL INFO

Title: 000039961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 F 1 N 1 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: -995.950668025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8328 3.6987 -0.6024 3.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3565 -121.8025 -118.9750 3.0859 0.5927 2.3071

JOB |

Energies

Energy Value Units
SCF Done: -995.950662627 Eh
Zero-point correction 0.242686 Eh
Thermal correction to Energy 0.260451 Eh
Thermal correction to Enthalpy 0.261395 Eh
Thermal correction to Gibbs Free Energy 0.194522 Eh
Sum of electronic and zero-point Energies -995.707977 Eh
Sum of electronic and thermal Energies -995.690212 Eh
Sum of electronic and thermal Enthalpies -995.689268 Eh
Sum of electronic and thermal Free Energies -995.756141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8683 3.7102 -0.4658 3.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1608 -121.3571 -118.8172 2.8101 0.2137 2.0322

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