GENERAL INFO

Title: 000108491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 2 O 1 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: -800.924857607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2594 0.7851 1.3245 1.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0003 -68.7751 -85.3307 -0.4603 -0.1172 -6.0595

JOB |

Energies

Energy Value Units
SCF Done: -800.924847210 Eh
Zero-point correction 0.214081 Eh
Thermal correction to Energy 0.228295 Eh
Thermal correction to Enthalpy 0.229239 Eh
Thermal correction to Gibbs Free Energy 0.172291 Eh
Sum of electronic and zero-point Energies -800.710766 Eh
Sum of electronic and thermal Energies -800.696553 Eh
Sum of electronic and thermal Enthalpies -800.695608 Eh
Sum of electronic and thermal Free Energies -800.752557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2156 -0.8644 -1.2822 1.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9774 -69.2988 -84.4574 0.1533 -0.5102 -6.7474

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