GENERAL INFO

Title: 000195699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 F 1 N 1 O 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: -583.198515666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0095 -1.1173 -2.0366 8.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7498 -67.2057 -64.1904 -6.5658 -3.5660 -2.1469

JOB |

Energies

Energy Value Units
SCF Done: -583.198513980 Eh
Zero-point correction 0.275647 Eh
Thermal correction to Energy 0.289285 Eh
Thermal correction to Enthalpy 0.290229 Eh
Thermal correction to Gibbs Free Energy 0.235868 Eh
Sum of electronic and zero-point Energies -582.922867 Eh
Sum of electronic and thermal Energies -582.909229 Eh
Sum of electronic and thermal Enthalpies -582.908285 Eh
Sum of electronic and thermal Free Energies -582.962646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7831 0.6412 -2.1300 8.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7770 -66.0680 -65.1379 -6.5176 4.8396 2.4211

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