GENERAL INFO

Title: 000246793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6F10N2O
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: -1410.33815124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.4247 -0.6097 0.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0640 -107.0350 -109.8309 0.0020 -0.0008 4.0392

JOB |

Energies

Energy Value Units
SCF Done: -1410.33819958 Eh
Zero-point correction 0.071448 Eh
Thermal correction to Energy 0.088943 Eh
Thermal correction to Enthalpy 0.089887 Eh
Thermal correction to Gibbs Free Energy 0.022414 Eh
Sum of electronic and zero-point Energies -1410.266752 Eh
Sum of electronic and thermal Energies -1410.249256 Eh
Sum of electronic and thermal Enthalpies -1410.248312 Eh
Sum of electronic and thermal Free Energies -1410.315785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7428 -0.0057 0.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0628 -112.7361 -104.1588 -0.0001 0.0000 -0.0248

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