GENERAL INFO

Title: 000137697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -776.405947695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7555 -2.5847 0.0325 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0604 -77.3544 -83.6033 -2.0288 -0.2831 -0.0807

JOB |

Energies

Energy Value Units
SCF Done: -776.405946712 Eh
Zero-point correction 0.155507 Eh
Thermal correction to Energy 0.168602 Eh
Thermal correction to Enthalpy 0.169546 Eh
Thermal correction to Gibbs Free Energy 0.113491 Eh
Sum of electronic and zero-point Energies -776.250439 Eh
Sum of electronic and thermal Energies -776.237345 Eh
Sum of electronic and thermal Enthalpies -776.236401 Eh
Sum of electronic and thermal Free Energies -776.292456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7447 -2.6042 0.0438 5.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7512 -77.6847 -83.6023 -1.9752 -0.2866 -0.0978

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