GENERAL INFO

Title: 000074136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 1 O 5 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: -1505.43473240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0579 -4.1407 0.0194 4.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7898 -143.8626 -160.4283 10.5736 5.9919 -4.9181

JOB |

Energies

Energy Value Units
SCF Done: -1505.43473987 Eh
Zero-point correction 0.330115 Eh
Thermal correction to Energy 0.354682 Eh
Thermal correction to Enthalpy 0.355626 Eh
Thermal correction to Gibbs Free Energy 0.273361 Eh
Sum of electronic and zero-point Energies -1505.104625 Eh
Sum of electronic and thermal Energies -1505.080058 Eh
Sum of electronic and thermal Enthalpies -1505.079114 Eh
Sum of electronic and thermal Free Energies -1505.161379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1561 4.0902 -0.0565 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2382 -145.5092 -160.5661 11.2028 -6.3971 4.3245

Report data Creative Commons License
This HTML file Creative Commons License