GENERAL INFO

Title: 000193188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 1 N 4 O 4
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: -1006.16615928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2884 0.3758 5.4156 7.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2509 -116.0051 -109.1220 12.1724 11.3591 7.7587

JOB |

Energies

Energy Value Units
SCF Done: -1006.16614757 Eh
Zero-point correction 0.217511 Eh
Thermal correction to Energy 0.234184 Eh
Thermal correction to Enthalpy 0.235128 Eh
Thermal correction to Gibbs Free Energy 0.170486 Eh
Sum of electronic and zero-point Energies -1005.948636 Eh
Sum of electronic and thermal Energies -1005.931963 Eh
Sum of electronic and thermal Enthalpies -1005.931019 Eh
Sum of electronic and thermal Free Energies -1005.995661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3469 -0.6673 -5.3293 7.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6229 -119.4936 -107.0888 -11.6783 13.0644 -5.4638

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