GENERAL INFO

Title: 000125527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 F 1 N 2
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: -485.646452222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2562 -1.0824 2.4520 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5640 -61.6217 -62.0714 16.1398 -1.9398 -1.1002

JOB |

Energies

Energy Value Units
SCF Done: -485.646456452 Eh
Zero-point correction 0.239778 Eh
Thermal correction to Energy 0.253041 Eh
Thermal correction to Enthalpy 0.253985 Eh
Thermal correction to Gibbs Free Energy 0.198063 Eh
Sum of electronic and zero-point Energies -485.406679 Eh
Sum of electronic and thermal Energies -485.393415 Eh
Sum of electronic and thermal Enthalpies -485.392471 Eh
Sum of electronic and thermal Free Energies -485.448394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2541 1.1740 2.4097 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3802 -61.6972 -62.2207 16.2799 1.2188 1.1620

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