GENERAL INFO

Title: 000248423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N3OP
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: -972.758122967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0811 -0.0070 -1.3722 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0752 -90.9187 -103.3225 0.0673 10.8875 -0.3201

JOB |

Energies

Energy Value Units
SCF Done: -972.758080600 Eh
Zero-point correction 0.296456 Eh
Thermal correction to Energy 0.313313 Eh
Thermal correction to Enthalpy 0.314257 Eh
Thermal correction to Gibbs Free Energy 0.249768 Eh
Sum of electronic and zero-point Energies -972.461624 Eh
Sum of electronic and thermal Energies -972.444768 Eh
Sum of electronic and thermal Enthalpies -972.443824 Eh
Sum of electronic and thermal Free Energies -972.508312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1154 0.0675 -1.3426 1.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5327 -90.9737 -102.4751 0.5800 -10.8830 0.8776

Report data Creative Commons License
This HTML file Creative Commons License