GENERAL INFO

Title: 000046354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 1 O 8 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: -1540.44176470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7439 -1.5626 0.7358 5.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0896 -145.7343 -157.6694 -28.2333 25.8544 0.7245

JOB |

Energies

Energy Value Units
SCF Done: -1540.44169067 Eh
Zero-point correction 0.309584 Eh
Thermal correction to Energy 0.336146 Eh
Thermal correction to Enthalpy 0.337091 Eh
Thermal correction to Gibbs Free Energy 0.247229 Eh
Sum of electronic and zero-point Energies -1540.132107 Eh
Sum of electronic and thermal Energies -1540.105544 Eh
Sum of electronic and thermal Enthalpies -1540.104600 Eh
Sum of electronic and thermal Free Energies -1540.194462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8358 1.1226 0.8056 5.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7989 -144.8510 -153.4481 -20.2774 -32.8738 4.7267

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