GENERAL INFO

Title: 000026926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 2 O 4 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: -1216.65019185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0426 0.3921 -2.3524 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3655 -118.4656 -126.8787 -7.2277 -8.3720 -10.7173

JOB |

Energies

Energy Value Units
SCF Done: -1216.65017247 Eh
Zero-point correction 0.254221 Eh
Thermal correction to Energy 0.275699 Eh
Thermal correction to Enthalpy 0.276643 Eh
Thermal correction to Gibbs Free Energy 0.198851 Eh
Sum of electronic and zero-point Energies -1216.395951 Eh
Sum of electronic and thermal Energies -1216.374474 Eh
Sum of electronic and thermal Enthalpies -1216.373530 Eh
Sum of electronic and thermal Free Energies -1216.451322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0007 0.4942 2.3514 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4528 -117.2462 -127.4625 8.6185 -8.0648 10.0402

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