GENERAL INFO

Title: 000182628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 1 O 3 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: -972.131399400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1838 -0.7512 -4.1462 4.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5531 -86.0990 -96.5653 -5.2451 -6.5935 1.6602

JOB |

Energies

Energy Value Units
SCF Done: -972.131452836 Eh
Zero-point correction 0.219382 Eh
Thermal correction to Energy 0.235298 Eh
Thermal correction to Enthalpy 0.236242 Eh
Thermal correction to Gibbs Free Energy 0.174213 Eh
Sum of electronic and zero-point Energies -971.912071 Eh
Sum of electronic and thermal Energies -971.896155 Eh
Sum of electronic and thermal Enthalpies -971.895211 Eh
Sum of electronic and thermal Free Energies -971.957240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 -1.1209 -4.0652 4.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3726 -87.1316 -96.0596 -4.3854 -6.4292 -0.2205

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