GENERAL INFO

Title: 000067630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 F 3 N 1 O 1
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: -467.052527898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 -0.0139 0.0021 0.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9389 -33.7027 -31.4911 0.2119 0.0091 0.3509

JOB |

Energies

Energy Value Units
SCF Done: -467.052516000 Eh
Zero-point correction 0.017618 Eh
Thermal correction to Energy 0.023451 Eh
Thermal correction to Enthalpy 0.024395 Eh
Thermal correction to Gibbs Free Energy -0.012259 Eh
Sum of electronic and zero-point Energies -467.034898 Eh
Sum of electronic and thermal Energies -467.029065 Eh
Sum of electronic and thermal Enthalpies -467.028121 Eh
Sum of electronic and thermal Free Energies -467.064775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1367 -0.0088 0.0023 0.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9080 -33.7720 -31.4367 -0.2184 0.0072 0.0418

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