GENERAL INFO

Title: 000178904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 10 F 3 N 3 O 6
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: -1605.11956516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9187 3.5838 -1.4597 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0200 -164.9449 -166.1699 5.3313 0.4091 -16.1936

JOB |

Energies

Energy Value Units
SCF Done: -1605.11957373 Eh
Zero-point correction 0.258498 Eh
Thermal correction to Energy 0.284486 Eh
Thermal correction to Enthalpy 0.285431 Eh
Thermal correction to Gibbs Free Energy 0.197008 Eh
Sum of electronic and zero-point Energies -1604.861076 Eh
Sum of electronic and thermal Energies -1604.835087 Eh
Sum of electronic and thermal Enthalpies -1604.834143 Eh
Sum of electronic and thermal Free Energies -1604.922566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6097 -3.8220 -1.4390 4.8466

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.6402 -165.1045 -167.0801 8.7072 1.6725 16.0134

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