GENERAL INFO

Title: 000019749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 F 1 N 1 O 2 P 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: -922.809117694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7139 -2.8567 1.7091 7.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2957 -78.0757 -73.8151 4.4598 -9.4605 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -922.809041213 Eh
Zero-point correction 0.254905 Eh
Thermal correction to Energy 0.270832 Eh
Thermal correction to Enthalpy 0.271776 Eh
Thermal correction to Gibbs Free Energy 0.212369 Eh
Sum of electronic and zero-point Energies -922.554137 Eh
Sum of electronic and thermal Energies -922.538209 Eh
Sum of electronic and thermal Enthalpies -922.537265 Eh
Sum of electronic and thermal Free Energies -922.596672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4374 3.6949 -0.7551 7.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0098 -75.2273 -77.0540 -7.8288 3.1410 -1.2365

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