GENERAL INFO

Title: 000297559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13F9NO
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: -1522.23969036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3706 -0.2032 -0.7905 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9874 -133.0581 -139.6747 2.0237 -4.7166 -0.8316

JOB |

Energies

Energy Value Units
SCF Done: -1522.23968548 Eh
Zero-point correction 0.104574 Eh
Thermal correction to Energy 0.125561 Eh
Thermal correction to Enthalpy 0.126505 Eh
Thermal correction to Gibbs Free Energy 0.053062 Eh
Sum of electronic and zero-point Energies -1522.135112 Eh
Sum of electronic and thermal Energies -1522.114125 Eh
Sum of electronic and thermal Enthalpies -1522.113181 Eh
Sum of electronic and thermal Free Energies -1522.186623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3528 0.8525 0.1565 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2859 -139.9640 -132.9341 -5.0924 2.1473 -0.2809

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