GENERAL INFO

Title: 000195490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 2 O 11 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: -1820.08623144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6388 2.2787 -1.3313 3.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3020 -159.5957 -168.6643 -21.4296 5.3251 -5.2778

JOB |

Energies

Energy Value Units
SCF Done: -1820.08623417 Eh
Zero-point correction 0.318377 Eh
Thermal correction to Energy 0.347929 Eh
Thermal correction to Enthalpy 0.348873 Eh
Thermal correction to Gibbs Free Energy 0.255197 Eh
Sum of electronic and zero-point Energies -1819.767857 Eh
Sum of electronic and thermal Energies -1819.738305 Eh
Sum of electronic and thermal Enthalpies -1819.737361 Eh
Sum of electronic and thermal Free Energies -1819.831037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6329 -2.2582 -1.3726 3.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3069 -160.7636 -168.4280 -21.0417 -5.5546 5.3265

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