GENERAL INFO

Title: 000095932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -915.299947642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2368 -0.0183 3.1212 3.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7298 -74.9473 -97.5631 0.0243 5.9301 -0.0734

JOB |

Energies

Energy Value Units
SCF Done: -915.299925871 Eh
Zero-point correction 0.247324 Eh
Thermal correction to Energy 0.263779 Eh
Thermal correction to Enthalpy 0.264723 Eh
Thermal correction to Gibbs Free Energy 0.200482 Eh
Sum of electronic and zero-point Energies -915.052602 Eh
Sum of electronic and thermal Energies -915.036147 Eh
Sum of electronic and thermal Enthalpies -915.035203 Eh
Sum of electronic and thermal Free Energies -915.099444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1455 -0.0349 -3.1268 3.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0851 -74.9512 -96.4869 0.0846 6.6195 -0.2482

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