GENERAL INFO

Title: 000225345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22NO4P
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: -1204.21607307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1426 3.5076 -1.6136 5.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9473 -123.3208 -134.1118 -3.9938 -17.3456 -5.8703

JOB |

Energies

Energy Value Units
SCF Done: -1204.21587705 Eh
Zero-point correction 0.334128 Eh
Thermal correction to Energy 0.356867 Eh
Thermal correction to Enthalpy 0.357811 Eh
Thermal correction to Gibbs Free Energy 0.279503 Eh
Sum of electronic and zero-point Energies -1203.881749 Eh
Sum of electronic and thermal Energies -1203.859010 Eh
Sum of electronic and thermal Enthalpies -1203.858066 Eh
Sum of electronic and thermal Free Energies -1203.936374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9517 3.1228 2.5906 5.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4070 -128.2452 -127.7814 9.1660 -15.7899 5.4240

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