GENERAL INFO

Title: 000126498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 F 1 N 5 O 13 P 3
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: -2763.14797320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 1.4294 -1.8895 2.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.7531 -200.4967 -235.6022 19.6322 16.8847 -4.0945

JOB |

Energies

Energy Value Units
SCF Done: -2763.14808099 Eh
Zero-point correction 0.303687 Eh
Thermal correction to Energy 0.335606 Eh
Thermal correction to Enthalpy 0.336551 Eh
Thermal correction to Gibbs Free Energy 0.241272 Eh
Sum of electronic and zero-point Energies -2762.844394 Eh
Sum of electronic and thermal Energies -2762.812475 Eh
Sum of electronic and thermal Enthalpies -2762.811530 Eh
Sum of electronic and thermal Free Energies -2762.906809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0836 1.5615 -1.7802 2.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1146 -202.2897 -235.9225 19.1223 18.4489 -3.0564

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