GENERAL INFO

Title: 000137696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70800
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: -776.405369492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1585 -3.0427 -0.0033 5.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1768 -76.8714 -83.5961 -2.2695 -0.0075 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -776.405344301 Eh
Zero-point correction 0.155722 Eh
Thermal correction to Energy 0.168548 Eh
Thermal correction to Enthalpy 0.169492 Eh
Thermal correction to Gibbs Free Energy 0.114871 Eh
Sum of electronic and zero-point Energies -776.249622 Eh
Sum of electronic and thermal Energies -776.236797 Eh
Sum of electronic and thermal Enthalpies -776.235852 Eh
Sum of electronic and thermal Free Energies -776.290473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1006 3.1202 -0.0019 5.1527

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7656 -77.3348 -83.5957 -2.1101 0.0055 -0.0005

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