GENERAL INFO

Title: 000015148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1465.15876468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3273 6.5656 0.8202 9.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6649 -156.5445 -136.3486 -12.9082 3.7467 -0.0804

JOB |

Energies

Energy Value Units
SCF Done: -1465.15857278 Eh
Zero-point correction 0.295650 Eh
Thermal correction to Energy 0.319035 Eh
Thermal correction to Enthalpy 0.319979 Eh
Thermal correction to Gibbs Free Energy 0.241159 Eh
Sum of electronic and zero-point Energies -1464.862923 Eh
Sum of electronic and thermal Energies -1464.839538 Eh
Sum of electronic and thermal Enthalpies -1464.838594 Eh
Sum of electronic and thermal Free Energies -1464.917413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2029 1.2644 5.3477 9.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8774 -138.0792 -150.9775 -8.1924 -10.0799 -4.9821

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