GENERAL INFO

Title: 000178633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104466
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: -915.410398684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3492 -3.3193 1.2766 3.5734

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4095 -89.0906 -90.1275 -0.9294 -0.8565 7.3454

JOB |

Energies

Energy Value Units
SCF Done: -915.410353789 Eh
Zero-point correction 0.253554 Eh
Thermal correction to Energy 0.267935 Eh
Thermal correction to Enthalpy 0.268879 Eh
Thermal correction to Gibbs Free Energy 0.211222 Eh
Sum of electronic and zero-point Energies -915.156800 Eh
Sum of electronic and thermal Energies -915.142419 Eh
Sum of electronic and thermal Enthalpies -915.141475 Eh
Sum of electronic and thermal Free Energies -915.199131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2933 -3.2406 1.4777 3.5737

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4447 -87.4494 -90.9940 -0.6022 -1.3334 7.1428

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