GENERAL INFO

Title: 000241658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N3OP
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: -933.497229878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3670 0.2334 -1.2754 1.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3410 -84.2831 -100.7331 1.1612 -3.3724 3.1539

JOB |

Energies

Energy Value Units
SCF Done: -933.497179064 Eh
Zero-point correction 0.268416 Eh
Thermal correction to Energy 0.283939 Eh
Thermal correction to Enthalpy 0.284883 Eh
Thermal correction to Gibbs Free Energy 0.223359 Eh
Sum of electronic and zero-point Energies -933.228763 Eh
Sum of electronic and thermal Energies -933.213241 Eh
Sum of electronic and thermal Enthalpies -933.212296 Eh
Sum of electronic and thermal Free Energies -933.273820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3551 0.0400 -1.2992 1.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3495 -83.6474 -101.2955 0.7712 -3.3111 0.6345

Report data Creative Commons License
This HTML file Creative Commons License