GENERAL INFO

Title: 000138300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 F 1 N 1 O 1
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: -576.900508770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0452 -2.5848 -0.0424 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3049 -60.8352 -70.1365 -3.9289 0.5331 -0.8456

JOB |

Energies

Energy Value Units
SCF Done: -576.900513042 Eh
Zero-point correction 0.152344 Eh
Thermal correction to Energy 0.161729 Eh
Thermal correction to Enthalpy 0.162673 Eh
Thermal correction to Gibbs Free Energy 0.117614 Eh
Sum of electronic and zero-point Energies -576.748169 Eh
Sum of electronic and thermal Energies -576.738784 Eh
Sum of electronic and thermal Enthalpies -576.737840 Eh
Sum of electronic and thermal Free Energies -576.782899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9897 2.6067 -0.0325 2.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1009 -60.9753 -70.1323 -4.4961 -0.6042 0.8326

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