GENERAL INFO

Title: 000083106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 1 O 6 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: -1274.78628611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7295 0.6146 2.0143 6.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9576 -111.0024 -120.4439 12.5774 18.1606 -4.0319

JOB |

Energies

Energy Value Units
SCF Done: -1274.78622532 Eh
Zero-point correction 0.263616 Eh
Thermal correction to Energy 0.285558 Eh
Thermal correction to Enthalpy 0.286502 Eh
Thermal correction to Gibbs Free Energy 0.208319 Eh
Sum of electronic and zero-point Energies -1274.522609 Eh
Sum of electronic and thermal Energies -1274.500668 Eh
Sum of electronic and thermal Enthalpies -1274.499723 Eh
Sum of electronic and thermal Free Energies -1274.577906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6917 -0.6197 2.1168 6.1041

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2114 -113.5976 -118.6464 16.5043 -14.0278 5.1904

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