GENERAL INFO

Title: 000101657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 F 3 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: -871.402678275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6365 3.2925 -2.6611 4.2810

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6289 -80.0107 -87.3360 -7.7422 -4.1699 1.0837

JOB |

Energies

Energy Value Units
SCF Done: -871.402707632 Eh
Zero-point correction 0.146720 Eh
Thermal correction to Energy 0.160521 Eh
Thermal correction to Enthalpy 0.161465 Eh
Thermal correction to Gibbs Free Energy 0.104102 Eh
Sum of electronic and zero-point Energies -871.255988 Eh
Sum of electronic and thermal Energies -871.242186 Eh
Sum of electronic and thermal Enthalpies -871.241242 Eh
Sum of electronic and thermal Free Energies -871.298605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7699 2.9979 -2.9573 4.2809

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1449 -77.7618 -87.2441 -7.5481 -3.6278 0.6385

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