GENERAL INFO

Title: 000158288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 2 O 2 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: -878.545988217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8538 -0.1067 5.8165 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3892 -78.6619 -94.0204 -1.1405 2.8330 -2.1655

JOB |

Energies

Energy Value Units
SCF Done: -878.545931160 Eh
Zero-point correction 0.265267 Eh
Thermal correction to Energy 0.282542 Eh
Thermal correction to Enthalpy 0.283486 Eh
Thermal correction to Gibbs Free Energy 0.218058 Eh
Sum of electronic and zero-point Energies -878.280664 Eh
Sum of electronic and thermal Energies -878.263389 Eh
Sum of electronic and thermal Enthalpies -878.262445 Eh
Sum of electronic and thermal Free Energies -878.327873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9437 -1.9265 -5.4748 5.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5384 -81.2677 -90.3054 0.4638 -3.0800 -5.8798

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