GENERAL INFO

Title: 000195626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 11 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: -1614.91644026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8808 -3.2729 4.3394 6.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3506 -151.4992 -142.3781 -11.3933 -7.0923 -10.3186

JOB |

Energies

Energy Value Units
SCF Done: -1614.91645686 Eh
Zero-point correction 0.324591 Eh
Thermal correction to Energy 0.350957 Eh
Thermal correction to Enthalpy 0.351901 Eh
Thermal correction to Gibbs Free Energy 0.267177 Eh
Sum of electronic and zero-point Energies -1614.591866 Eh
Sum of electronic and thermal Energies -1614.565500 Eh
Sum of electronic and thermal Enthalpies -1614.564556 Eh
Sum of electronic and thermal Free Energies -1614.649280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4917 0.2557 3.7923 6.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9693 -157.0232 -144.5749 4.5519 0.3941 11.6843

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