GENERAL INFO

Title: 000129677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 F 2 N 1 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: -941.913443729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3112 0.5234 -2.5910 2.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4504 -85.5101 -102.8886 -15.8583 5.4390 5.1983

JOB |

Energies

Energy Value Units
SCF Done: -941.913453451 Eh
Zero-point correction 0.203257 Eh
Thermal correction to Energy 0.220151 Eh
Thermal correction to Enthalpy 0.221095 Eh
Thermal correction to Gibbs Free Energy 0.156726 Eh
Sum of electronic and zero-point Energies -941.710197 Eh
Sum of electronic and thermal Energies -941.693303 Eh
Sum of electronic and thermal Enthalpies -941.692358 Eh
Sum of electronic and thermal Free Energies -941.756727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3437 -0.8170 -2.4968 2.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2852 -83.1388 -102.5868 -14.2620 -4.7781 -6.2592

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