GENERAL INFO

Title: 000213361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20NO3P
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: -1089.89493879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9053 1.7041 -3.8756 4.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4739 -109.3408 -111.1622 -2.4149 -2.2970 7.1358

JOB |

Energies

Energy Value Units
SCF Done: -1089.89480924 Eh
Zero-point correction 0.304696 Eh
Thermal correction to Energy 0.324910 Eh
Thermal correction to Enthalpy 0.325854 Eh
Thermal correction to Gibbs Free Energy 0.251075 Eh
Sum of electronic and zero-point Energies -1089.590113 Eh
Sum of electronic and thermal Energies -1089.569899 Eh
Sum of electronic and thermal Enthalpies -1089.568955 Eh
Sum of electronic and thermal Free Energies -1089.643735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7193 2.1640 -3.6807 4.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5352 -110.6098 -110.9662 -1.2256 -2.3542 6.9442

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