GENERAL INFO

Title: 000280807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23N2O4P
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: -1297.54867246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2004 -0.4434 -4.1381 4.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0557 -117.9442 -141.2911 -1.9048 -5.5293 0.9308

JOB |

Energies

Energy Value Units
SCF Done: -1297.54858198 Eh
Zero-point correction 0.355545 Eh
Thermal correction to Energy 0.380505 Eh
Thermal correction to Enthalpy 0.381449 Eh
Thermal correction to Gibbs Free Energy 0.296141 Eh
Sum of electronic and zero-point Energies -1297.193037 Eh
Sum of electronic and thermal Energies -1297.168077 Eh
Sum of electronic and thermal Enthalpies -1297.167133 Eh
Sum of electronic and thermal Free Energies -1297.252441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4468 0.7588 -4.0729 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5792 -118.2611 -141.0114 -2.2820 6.0169 1.6503

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