GENERAL INFO

Title: 000009888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 F 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -469.988481451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0025 -1.3116 -0.9103 4.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7799 -51.2511 -51.2266 -5.0085 -2.7297 -0.6579

JOB |

Energies

Energy Value Units
SCF Done: -469.988444318 Eh
Zero-point correction 0.265256 Eh
Thermal correction to Energy 0.278206 Eh
Thermal correction to Enthalpy 0.279151 Eh
Thermal correction to Gibbs Free Energy 0.226560 Eh
Sum of electronic and zero-point Energies -469.723188 Eh
Sum of electronic and thermal Energies -469.710238 Eh
Sum of electronic and thermal Enthalpies -469.709294 Eh
Sum of electronic and thermal Free Energies -469.761884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9309 1.6538 -0.6521 4.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4140 -51.9970 -50.8384 -5.6683 1.6612 0.3940

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