GENERAL INFO

Title: 000125618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 F 3 N 3 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: -1151.64910408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3272 2.3646 -3.8086 4.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9476 -126.3135 -117.1826 3.6909 -11.0936 -8.2290

JOB |

Energies

Energy Value Units
SCF Done: -1151.64909347 Eh
Zero-point correction 0.229245 Eh
Thermal correction to Energy 0.248274 Eh
Thermal correction to Enthalpy 0.249218 Eh
Thermal correction to Gibbs Free Energy 0.180971 Eh
Sum of electronic and zero-point Energies -1151.419848 Eh
Sum of electronic and thermal Energies -1151.400819 Eh
Sum of electronic and thermal Enthalpies -1151.399875 Eh
Sum of electronic and thermal Free Energies -1151.468122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2071 -2.0309 4.0340 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3242 -127.8286 -116.0575 -5.5733 10.1614 -7.3891

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