GENERAL INFO

Title: 000016751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 F 3 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: -852.534101858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6024 1.3188 -0.0009 1.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2376 -75.0689 -94.6452 1.3191 0.0151 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -852.534110458 Eh
Zero-point correction 0.168432 Eh
Thermal correction to Energy 0.180823 Eh
Thermal correction to Enthalpy 0.181767 Eh
Thermal correction to Gibbs Free Energy 0.129786 Eh
Sum of electronic and zero-point Energies -852.365678 Eh
Sum of electronic and thermal Energies -852.353288 Eh
Sum of electronic and thermal Enthalpies -852.352343 Eh
Sum of electronic and thermal Free Energies -852.404325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6368 1.3024 -0.0009 1.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9894 -75.2617 -94.6448 2.7645 0.0031 0.0001

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