GENERAL INFO

Title: 000278641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16NO3P
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: -897.170410415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2546 -0.0284 -3.5360 3.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7534 -74.4088 -91.4906 0.7642 0.7792 0.5516

JOB |

Energies

Energy Value Units
SCF Done: -897.170344527 Eh
Zero-point correction 0.229422 Eh
Thermal correction to Energy 0.244501 Eh
Thermal correction to Enthalpy 0.245445 Eh
Thermal correction to Gibbs Free Energy 0.186509 Eh
Sum of electronic and zero-point Energies -896.940923 Eh
Sum of electronic and thermal Energies -896.925843 Eh
Sum of electronic and thermal Enthalpies -896.924899 Eh
Sum of electronic and thermal Free Energies -896.983835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 -0.6774 -3.3158 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8546 -74.5961 -89.5748 0.9560 -4.4501 -2.9616

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