GENERAL INFO

Title: 000017722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 1 O 5 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: -1127.16466479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7857 -1.8452 0.4407 2.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3815 -105.4812 -106.4872 -0.6781 -8.1082 3.1593

JOB |

Energies

Energy Value Units
SCF Done: -1127.16456701 Eh
Zero-point correction 0.315517 Eh
Thermal correction to Energy 0.337290 Eh
Thermal correction to Enthalpy 0.338234 Eh
Thermal correction to Gibbs Free Energy 0.260696 Eh
Sum of electronic and zero-point Energies -1126.849050 Eh
Sum of electronic and thermal Energies -1126.827277 Eh
Sum of electronic and thermal Enthalpies -1126.826333 Eh
Sum of electronic and thermal Free Energies -1126.903871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8182 1.6847 0.8036 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9745 -104.4120 -107.1552 -2.1457 7.8672 -3.2371

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