GENERAL INFO

Title: 000214210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20FNO
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: -812.359079887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4010 -2.0586 0.1574 2.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5011 -109.0331 -109.4509 3.0864 0.0645 -1.6587

JOB |

Energies

Energy Value Units
SCF Done: -812.359132471 Eh
Zero-point correction 0.318550 Eh
Thermal correction to Energy 0.335991 Eh
Thermal correction to Enthalpy 0.336935 Eh
Thermal correction to Gibbs Free Energy 0.271592 Eh
Sum of electronic and zero-point Energies -812.040582 Eh
Sum of electronic and thermal Energies -812.023141 Eh
Sum of electronic and thermal Enthalpies -812.022197 Eh
Sum of electronic and thermal Free Energies -812.087541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4191 2.0459 -0.1597 2.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9449 -109.1580 -109.3857 -2.7856 0.0504 -1.6152

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