GENERAL INFO

Title: 000282103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14NO3P
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: -896.001547983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5201 -2.4115 -1.8866 3.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9566 -75.3616 -86.4650 8.1384 -1.8574 0.9512

JOB |

Energies

Energy Value Units
SCF Done: -896.001490515 Eh
Zero-point correction 0.206354 Eh
Thermal correction to Energy 0.222512 Eh
Thermal correction to Enthalpy 0.223456 Eh
Thermal correction to Gibbs Free Energy 0.160502 Eh
Sum of electronic and zero-point Energies -895.795137 Eh
Sum of electronic and thermal Energies -895.778979 Eh
Sum of electronic and thermal Enthalpies -895.778034 Eh
Sum of electronic and thermal Free Energies -895.840989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3735 -0.8994 -1.8812 3.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9557 -68.6455 -86.9993 -4.1319 1.1869 -1.5630

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