GENERAL INFO

Title: 000141441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 3 N 9 O 15
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: -2264.08733522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4239 2.2685 -1.0294 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5194 -254.2053 -205.4410 -1.1244 5.9963 -2.7375

JOB |

Energies

Energy Value Units
SCF Done: -2264.08732130 Eh
Zero-point correction 0.218713 Eh
Thermal correction to Energy 0.254162 Eh
Thermal correction to Enthalpy 0.255106 Eh
Thermal correction to Gibbs Free Energy 0.139685 Eh
Sum of electronic and zero-point Energies -2263.868608 Eh
Sum of electronic and thermal Energies -2263.833160 Eh
Sum of electronic and thermal Enthalpies -2263.832215 Eh
Sum of electronic and thermal Free Energies -2263.947637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3766 2.3242 -1.0151 3.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4063 -254.1733 -205.5690 -0.9300 6.2003 -3.1254

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