GENERAL INFO

Title: 000137922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 2 O 1 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: -764.137398205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3051 1.0007 0.4168 1.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2899 -66.5327 -71.4515 -0.9209 -2.4044 0.1367

JOB |

Energies

Energy Value Units
SCF Done: -764.137415474 Eh
Zero-point correction 0.230986 Eh
Thermal correction to Energy 0.246216 Eh
Thermal correction to Enthalpy 0.247160 Eh
Thermal correction to Gibbs Free Energy 0.187140 Eh
Sum of electronic and zero-point Energies -763.906429 Eh
Sum of electronic and thermal Energies -763.891200 Eh
Sum of electronic and thermal Enthalpies -763.890256 Eh
Sum of electronic and thermal Free Energies -763.950275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 -0.9731 -0.4009 1.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1437 -66.2260 -72.0405 1.1923 1.6304 -0.0825

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