GENERAL INFO

Title: 000016861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 F 1 N 3 O 5
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: -989.205519590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4775 -5.2040 -2.9638 6.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9453 -109.3033 -105.3872 1.3964 6.2609 10.9488

JOB |

Energies

Energy Value Units
SCF Done: -989.205508243 Eh
Zero-point correction 0.222461 Eh
Thermal correction to Energy 0.239127 Eh
Thermal correction to Enthalpy 0.240071 Eh
Thermal correction to Gibbs Free Energy 0.178169 Eh
Sum of electronic and zero-point Energies -988.983047 Eh
Sum of electronic and thermal Energies -988.966381 Eh
Sum of electronic and thermal Enthalpies -988.965437 Eh
Sum of electronic and thermal Free Energies -989.027339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1689 4.5821 3.3109 6.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3675 -111.4993 -103.4709 -3.1302 -5.1536 10.8283

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