GENERAL INFO

Title: 000121992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 9 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: -1499.49502421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9651 -5.4015 -2.0735 6.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2939 -112.3563 -127.7322 5.8512 -7.2363 -2.5642

JOB |

Energies

Energy Value Units
SCF Done: -1499.49502375 Eh
Zero-point correction 0.268838 Eh
Thermal correction to Energy 0.291145 Eh
Thermal correction to Enthalpy 0.292089 Eh
Thermal correction to Gibbs Free Energy 0.216272 Eh
Sum of electronic and zero-point Energies -1499.226186 Eh
Sum of electronic and thermal Energies -1499.203879 Eh
Sum of electronic and thermal Enthalpies -1499.202934 Eh
Sum of electronic and thermal Free Energies -1499.278751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5487 -4.0576 1.7754 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7330 -88.2954 -128.7344 21.4227 -2.4467 -0.4316

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