GENERAL INFO

Title: 000189858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 2 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: -1638.26176105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2294 -0.1228 -0.7161 10.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.0312 -162.3043 -168.4102 12.7214 6.1363 3.8767

JOB |

Energies

Energy Value Units
SCF Done: -1638.26167228 Eh
Zero-point correction 0.397367 Eh
Thermal correction to Energy 0.425310 Eh
Thermal correction to Enthalpy 0.426254 Eh
Thermal correction to Gibbs Free Energy 0.336121 Eh
Sum of electronic and zero-point Energies -1637.864305 Eh
Sum of electronic and thermal Energies -1637.836362 Eh
Sum of electronic and thermal Enthalpies -1637.835418 Eh
Sum of electronic and thermal Free Energies -1637.925551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2157 -0.8702 0.1972 10.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7324 -162.6492 -169.4409 -15.6471 0.0899 -3.0998

Report data Creative Commons License
This HTML file Creative Commons License