GENERAL INFO

Title: 000160452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 F 21 N 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: -2530.05330148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1366 -0.1452 -0.0711 0.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8167 -182.6794 -182.0537 0.3983 -0.1587 -0.0483

JOB |

Energies

Energy Value Units
SCF Done: -2530.05322547 Eh
Zero-point correction 0.116719 Eh
Thermal correction to Energy 0.146782 Eh
Thermal correction to Enthalpy 0.147727 Eh
Thermal correction to Gibbs Free Energy 0.055659 Eh
Sum of electronic and zero-point Energies -2529.936507 Eh
Sum of electronic and thermal Energies -2529.906443 Eh
Sum of electronic and thermal Enthalpies -2529.905499 Eh
Sum of electronic and thermal Free Energies -2529.997567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1355 -0.1212 0.1084 0.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.7882 -182.6509 -182.1138 -0.4361 -0.0960 0.1637

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