GENERAL INFO

Title: 000157215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 1 O 3 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: -936.466931613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7777 2.8100 0.8807 4.7898

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0059 -94.7940 -88.4887 10.1565 1.8172 -4.6113

JOB |

Energies

Energy Value Units
SCF Done: -936.467019927 Eh
Zero-point correction 0.260685 Eh
Thermal correction to Energy 0.276831 Eh
Thermal correction to Enthalpy 0.277776 Eh
Thermal correction to Gibbs Free Energy 0.215904 Eh
Sum of electronic and zero-point Energies -936.206335 Eh
Sum of electronic and thermal Energies -936.190188 Eh
Sum of electronic and thermal Enthalpies -936.189244 Eh
Sum of electronic and thermal Free Energies -936.251116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8461 2.3968 -1.5510 4.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3958 -91.1305 -91.4218 -8.8721 4.9246 5.3057

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