GENERAL INFO

Title: 000097019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1080.13412148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5876 -3.0539 -0.0954 3.1114

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6767 -106.0487 -116.0319 5.3702 2.1837 0.2090

JOB |

Energies

Energy Value Units
SCF Done: -1080.13409738 Eh
Zero-point correction 0.209650 Eh
Thermal correction to Energy 0.227747 Eh
Thermal correction to Enthalpy 0.228691 Eh
Thermal correction to Gibbs Free Energy 0.159687 Eh
Sum of electronic and zero-point Energies -1079.924448 Eh
Sum of electronic and thermal Energies -1079.906351 Eh
Sum of electronic and thermal Enthalpies -1079.905406 Eh
Sum of electronic and thermal Free Energies -1079.974411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5058 3.0675 0.1250 3.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4990 -106.1930 -115.8507 5.8923 -1.3660 0.4168

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