GENERAL INFO

Title: 000200158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -468.434962474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6478 0.3191 1.2278 2.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2230 -63.8555 -61.0604 -4.1286 -5.7151 -3.0440

JOB |

Energies

Energy Value Units
SCF Done: -468.434930334 Eh
Zero-point correction 0.231643 Eh
Thermal correction to Energy 0.242477 Eh
Thermal correction to Enthalpy 0.243421 Eh
Thermal correction to Gibbs Free Energy 0.194288 Eh
Sum of electronic and zero-point Energies -468.203287 Eh
Sum of electronic and thermal Energies -468.192454 Eh
Sum of electronic and thermal Enthalpies -468.191510 Eh
Sum of electronic and thermal Free Energies -468.240642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7652 -0.3925 0.9047 2.9358

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8544 -63.4608 -59.2086 -3.8730 2.6411 -0.6664

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