GENERAL INFO

Title: 000149926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1312.62383429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8894 -0.1173 -5.0896 10.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7541 -125.9577 -124.6445 18.4651 -5.3443 1.9421

JOB |

Energies

Energy Value Units
SCF Done: -1312.62379219 Eh
Zero-point correction 0.256580 Eh
Thermal correction to Energy 0.277194 Eh
Thermal correction to Enthalpy 0.278138 Eh
Thermal correction to Gibbs Free Energy 0.204171 Eh
Sum of electronic and zero-point Energies -1312.367212 Eh
Sum of electronic and thermal Energies -1312.346598 Eh
Sum of electronic and thermal Enthalpies -1312.345654 Eh
Sum of electronic and thermal Free Energies -1312.419621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9419 0.3559 -4.9871 10.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1531 -127.8865 -124.7669 20.7656 4.4954 -1.7128

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