GENERAL INFO

Title: 000097166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 24 N 1 O 3 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: -1016.16770494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8101 1.8409 -3.8168 4.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8323 -95.8247 -107.7844 -0.7261 -4.9783 0.6811

JOB |

Energies

Energy Value Units
SCF Done: -1016.16765838 Eh
Zero-point correction 0.335859 Eh
Thermal correction to Energy 0.355650 Eh
Thermal correction to Enthalpy 0.356594 Eh
Thermal correction to Gibbs Free Energy 0.283524 Eh
Sum of electronic and zero-point Energies -1015.831800 Eh
Sum of electronic and thermal Energies -1015.812008 Eh
Sum of electronic and thermal Enthalpies -1015.811064 Eh
Sum of electronic and thermal Free Energies -1015.884135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0400 -0.2086 -4.1819 4.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3958 -96.1091 -108.0505 -3.7085 3.7496 2.3931

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