GENERAL INFO

Title: 000126160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 1 O 6 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: -1429.46497552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4229 -10.0229 -8.6997 16.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9765 -149.6446 -182.9160 -0.0866 -41.7897 0.9629

JOB |

Energies

Energy Value Units
SCF Done: -1429.46488346 Eh
Zero-point correction 0.335385 Eh
Thermal correction to Energy 0.359104 Eh
Thermal correction to Enthalpy 0.360049 Eh
Thermal correction to Gibbs Free Energy 0.280484 Eh
Sum of electronic and zero-point Energies -1429.129498 Eh
Sum of electronic and thermal Energies -1429.105779 Eh
Sum of electronic and thermal Enthalpies -1429.104835 Eh
Sum of electronic and thermal Free Energies -1429.184400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8652 9.3314 11.6551 16.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5382 -154.8382 -152.0065 -57.0816 0.2133 0.8818

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