GENERAL INFO

Title: 000080867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -859.186038131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1800 -0.7183 1.4774 1.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1608 -70.5942 -80.4838 1.8644 -1.8785 9.7573

JOB |

Energies

Energy Value Units
SCF Done: -859.185912120 Eh
Zero-point correction 0.223966 Eh
Thermal correction to Energy 0.239589 Eh
Thermal correction to Enthalpy 0.240533 Eh
Thermal correction to Gibbs Free Energy 0.180664 Eh
Sum of electronic and zero-point Energies -858.961946 Eh
Sum of electronic and thermal Energies -858.946323 Eh
Sum of electronic and thermal Enthalpies -858.945379 Eh
Sum of electronic and thermal Free Energies -859.005248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 0.7771 -1.4583 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9477 -67.1300 -83.3627 -0.1214 -1.1132 7.1844

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