GENERAL INFO

Title: 000194170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 2 O 7 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: -1557.55894132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6928 -2.0575 1.3688 4.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2150 -141.8463 -164.1428 -10.7888 -2.8718 18.5219

JOB |

Energies

Energy Value Units
SCF Done: -1557.55898063 Eh
Zero-point correction 0.309363 Eh
Thermal correction to Energy 0.335010 Eh
Thermal correction to Enthalpy 0.335954 Eh
Thermal correction to Gibbs Free Energy 0.250297 Eh
Sum of electronic and zero-point Energies -1557.249618 Eh
Sum of electronic and thermal Energies -1557.223970 Eh
Sum of electronic and thermal Enthalpies -1557.223026 Eh
Sum of electronic and thermal Free Energies -1557.308684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 3.3206 -1.2671 4.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3612 -138.4703 -159.5555 8.3252 -3.5679 19.6915

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