GENERAL INFO

Title: 000281235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H19N2OP
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: -803.381818403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5046 -0.7743 3.9891 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5057 -70.9148 -87.9163 0.1703 -3.0706 0.4968

JOB |

Energies

Energy Value Units
SCF Done: -803.381819769 Eh
Zero-point correction 0.259776 Eh
Thermal correction to Energy 0.275829 Eh
Thermal correction to Enthalpy 0.276774 Eh
Thermal correction to Gibbs Free Energy 0.217707 Eh
Sum of electronic and zero-point Energies -803.122044 Eh
Sum of electronic and thermal Energies -803.105990 Eh
Sum of electronic and thermal Enthalpies -803.105046 Eh
Sum of electronic and thermal Free Energies -803.164113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5229 -1.0329 3.9277 4.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8112 -71.2542 -88.1707 0.3122 0.4934 2.0162

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