GENERAL INFO

Title: 000000941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1315
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: -1499.49291905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9495 -6.6598 -1.8581 6.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7527 -107.2935 -127.7012 -11.4335 3.5593 2.7081

JOB |

Energies

Energy Value Units
SCF Done: -1499.49290356 Eh
Zero-point correction 0.268937 Eh
Thermal correction to Energy 0.291316 Eh
Thermal correction to Enthalpy 0.292260 Eh
Thermal correction to Gibbs Free Energy 0.216671 Eh
Sum of electronic and zero-point Energies -1499.223966 Eh
Sum of electronic and thermal Energies -1499.201588 Eh
Sum of electronic and thermal Enthalpies -1499.200643 Eh
Sum of electronic and thermal Free Energies -1499.276233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7074 -4.6028 1.4544 7.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1034 -97.1136 -128.0445 -19.4346 -4.4361 -0.2356

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