GENERAL INFO

Title: 000207130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 F 3 N 1 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: -1004.00186706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0673 0.8170 0.4152 0.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8454 -105.9699 -103.7707 -13.5066 -1.6063 1.6200

JOB |

Energies

Energy Value Units
SCF Done: -1004.00185751 Eh
Zero-point correction 0.199100 Eh
Thermal correction to Energy 0.215291 Eh
Thermal correction to Enthalpy 0.216235 Eh
Thermal correction to Gibbs Free Energy 0.151667 Eh
Sum of electronic and zero-point Energies -1003.802758 Eh
Sum of electronic and thermal Energies -1003.786566 Eh
Sum of electronic and thermal Enthalpies -1003.785622 Eh
Sum of electronic and thermal Free Energies -1003.850191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0787 -0.8355 -0.3745 0.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2992 -106.4889 -103.8972 14.0042 0.5681 1.9221

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