GENERAL INFO

Title: 000281226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18NO5P
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: -1315.04541164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9368 0.3372 4.8178 5.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9660 -124.9457 -140.2275 -8.6290 26.8782 -1.0036

JOB |

Energies

Energy Value Units
SCF Done: -1315.04540552 Eh
Zero-point correction 0.298988 Eh
Thermal correction to Energy 0.322957 Eh
Thermal correction to Enthalpy 0.323901 Eh
Thermal correction to Gibbs Free Energy 0.242007 Eh
Sum of electronic and zero-point Energies -1314.746418 Eh
Sum of electronic and thermal Energies -1314.722448 Eh
Sum of electronic and thermal Enthalpies -1314.721504 Eh
Sum of electronic and thermal Free Energies -1314.803398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2537 1.9623 4.1842 5.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7195 -125.8943 -138.2700 -20.0914 -20.1133 -4.3435

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