GENERAL INFO

Title: 000068417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 F 1 N 2 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -941.824688588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0981 -4.8149 -0.5082 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7240 -96.1843 -92.4636 0.7901 -0.8177 0.8688

JOB |

Energies

Energy Value Units
SCF Done: -941.824629536 Eh
Zero-point correction 0.281074 Eh
Thermal correction to Energy 0.298278 Eh
Thermal correction to Enthalpy 0.299222 Eh
Thermal correction to Gibbs Free Energy 0.235254 Eh
Sum of electronic and zero-point Energies -941.543556 Eh
Sum of electronic and thermal Energies -941.526352 Eh
Sum of electronic and thermal Enthalpies -941.525407 Eh
Sum of electronic and thermal Free Energies -941.589376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5263 4.7889 -0.5004 4.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7588 -95.1533 -92.3191 -0.8294 0.9990 -1.5223

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