GENERAL INFO

Title: 000142701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 3 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: -692.393202569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5650 -0.1211 -0.2944 0.6485

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4768 -50.0725 -49.2027 1.0751 0.1112 -1.1007

JOB |

Energies

Energy Value Units
SCF Done: -692.393203193 Eh
Zero-point correction 0.029383 Eh
Thermal correction to Energy 0.037999 Eh
Thermal correction to Enthalpy 0.038944 Eh
Thermal correction to Gibbs Free Energy -0.005515 Eh
Sum of electronic and zero-point Energies -692.363820 Eh
Sum of electronic and thermal Energies -692.355204 Eh
Sum of electronic and thermal Enthalpies -692.354260 Eh
Sum of electronic and thermal Free Energies -692.398718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5782 0.2778 0.0959 0.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4829 -50.8084 -48.3937 -0.8887 0.6191 0.2232

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