GENERAL INFO

Title: 000142430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 F 3 N 7 O 14
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: -2003.50194103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3478 -2.0900 1.5785 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2499 -201.7046 -187.1940 -7.0982 -5.5828 0.8824

JOB |

Energies

Energy Value Units
SCF Done: -2003.50196188 Eh
Zero-point correction 0.194570 Eh
Thermal correction to Energy 0.225934 Eh
Thermal correction to Enthalpy 0.226878 Eh
Thermal correction to Gibbs Free Energy 0.123990 Eh
Sum of electronic and zero-point Energies -2003.307392 Eh
Sum of electronic and thermal Energies -2003.276028 Eh
Sum of electronic and thermal Enthalpies -2003.275084 Eh
Sum of electronic and thermal Free Energies -2003.377972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4811 2.1428 -1.3764 2.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3162 -202.4130 -187.2234 5.8517 6.2626 -1.2325

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