GENERAL INFO

Title: 000243338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NO3P
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: -1123.18488656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7730 -1.3074 0.2838 1.5452

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4842 -106.3376 -113.2529 -8.7172 9.1456 2.6729

JOB |

Energies

Energy Value Units
SCF Done: -1123.18477543 Eh
Zero-point correction 0.222922 Eh
Thermal correction to Energy 0.239641 Eh
Thermal correction to Enthalpy 0.240585 Eh
Thermal correction to Gibbs Free Energy 0.176298 Eh
Sum of electronic and zero-point Energies -1122.961853 Eh
Sum of electronic and thermal Energies -1122.945134 Eh
Sum of electronic and thermal Enthalpies -1122.944190 Eh
Sum of electronic and thermal Free Energies -1123.008478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6492 -1.0186 -0.9628 1.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6696 -116.3579 -106.0350 -9.4262 -2.5539 1.4731

Report data Creative Commons License
This HTML file Creative Commons License