GENERAL INFO

Title: 000281228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20NO4P
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1241.10079608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6286 -4.6121 -1.0991 5.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2341 -126.4085 -122.9316 8.6416 6.8469 4.5069

JOB |

Energies

Energy Value Units
SCF Done: -1241.10074267 Eh
Zero-point correction 0.317250 Eh
Thermal correction to Energy 0.340711 Eh
Thermal correction to Enthalpy 0.341655 Eh
Thermal correction to Gibbs Free Energy 0.261488 Eh
Sum of electronic and zero-point Energies -1240.783493 Eh
Sum of electronic and thermal Energies -1240.760032 Eh
Sum of electronic and thermal Enthalpies -1240.759088 Eh
Sum of electronic and thermal Free Energies -1240.839255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0591 4.9880 -0.5295 5.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2191 -127.8006 -125.0588 9.2360 -5.7881 -3.4632

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