GENERAL INFO

Title: 000169018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 20 N 3 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: -933.787384050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 -1.0904 3.1615 4.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0512 -80.4379 -91.3273 -6.5899 -2.7641 -0.0537

JOB |

Energies

Energy Value Units
SCF Done: -933.787333594 Eh
Zero-point correction 0.280298 Eh
Thermal correction to Energy 0.299076 Eh
Thermal correction to Enthalpy 0.300020 Eh
Thermal correction to Gibbs Free Energy 0.231777 Eh
Sum of electronic and zero-point Energies -933.507035 Eh
Sum of electronic and thermal Energies -933.488258 Eh
Sum of electronic and thermal Enthalpies -933.487314 Eh
Sum of electronic and thermal Free Energies -933.555557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9652 1.9678 -2.9286 4.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4335 -83.4010 -92.2147 6.0428 3.3005 0.2156

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