GENERAL INFO

Title: 000200629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 2 O 4 P 2
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: -1485.85130222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3108 0.5116 -5.1134 5.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8176 -114.4918 -135.0875 -7.1685 3.1075 -4.8232

JOB |

Energies

Energy Value Units
SCF Done: -1485.85127310 Eh
Zero-point correction 0.321647 Eh
Thermal correction to Energy 0.345481 Eh
Thermal correction to Enthalpy 0.346425 Eh
Thermal correction to Gibbs Free Energy 0.262545 Eh
Sum of electronic and zero-point Energies -1485.529626 Eh
Sum of electronic and thermal Energies -1485.505792 Eh
Sum of electronic and thermal Enthalpies -1485.504848 Eh
Sum of electronic and thermal Free Energies -1485.588728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9573 1.7744 -4.9062 5.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0263 -112.8913 -136.0421 -7.4952 -0.4530 1.0555

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