GENERAL INFO

Title: 000084576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 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: -764.131218670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1696 -0.1584 -4.1067 4.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2795 -65.0351 -80.9370 -0.6736 -0.5413 1.9578

JOB |

Energies

Energy Value Units
SCF Done: -764.131163507 Eh
Zero-point correction 0.231688 Eh
Thermal correction to Energy 0.246631 Eh
Thermal correction to Enthalpy 0.247576 Eh
Thermal correction to Gibbs Free Energy 0.190221 Eh
Sum of electronic and zero-point Energies -763.899475 Eh
Sum of electronic and thermal Energies -763.884532 Eh
Sum of electronic and thermal Enthalpies -763.883588 Eh
Sum of electronic and thermal Free Energies -763.940943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7237 -0.1099 -4.0482 4.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9142 -65.6554 -80.3661 -0.9207 -1.0130 -2.5879

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