GENERAL INFO

Title: 000130678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 F 2 N 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: -813.122851261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2656 -2.6014 0.1187 2.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8972 -100.3104 -104.7883 -0.3236 19.5986 3.3216

JOB |

Energies

Energy Value Units
SCF Done: -813.122868525 Eh
Zero-point correction 0.348320 Eh
Thermal correction to Energy 0.369261 Eh
Thermal correction to Enthalpy 0.370205 Eh
Thermal correction to Gibbs Free Energy 0.295199 Eh
Sum of electronic and zero-point Energies -812.774548 Eh
Sum of electronic and thermal Energies -812.753608 Eh
Sum of electronic and thermal Enthalpies -812.752663 Eh
Sum of electronic and thermal Free Energies -812.827669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2362 2.6183 -0.0141 2.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6274 -100.4388 -104.8607 1.2729 -19.4214 3.1805

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