GENERAL INFO

Title: 000195067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 F 1 N 1 O 7
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: -1183.55600221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3186 -2.2566 3.1888 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5970 -124.2468 -122.3954 2.3848 3.0863 0.3559

JOB |

Energies

Energy Value Units
SCF Done: -1183.55601113 Eh
Zero-point correction 0.260491 Eh
Thermal correction to Energy 0.283103 Eh
Thermal correction to Enthalpy 0.284048 Eh
Thermal correction to Gibbs Free Energy 0.205305 Eh
Sum of electronic and zero-point Energies -1183.295520 Eh
Sum of electronic and thermal Energies -1183.272908 Eh
Sum of electronic and thermal Enthalpies -1183.271964 Eh
Sum of electronic and thermal Free Energies -1183.350706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1586 -2.4056 -2.5597 4.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7572 -122.3450 -120.5958 -2.0842 3.6383 -1.4374

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