GENERAL INFO

Title: 000165061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1351.88266141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8514 2.8621 -4.8370 8.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1315 -128.2422 -132.8280 -16.6625 2.4319 -8.4035

JOB |

Energies

Energy Value Units
SCF Done: -1351.88267502 Eh
Zero-point correction 0.284679 Eh
Thermal correction to Energy 0.306714 Eh
Thermal correction to Enthalpy 0.307658 Eh
Thermal correction to Gibbs Free Energy 0.226987 Eh
Sum of electronic and zero-point Energies -1351.597996 Eh
Sum of electronic and thermal Energies -1351.575961 Eh
Sum of electronic and thermal Enthalpies -1351.575017 Eh
Sum of electronic and thermal Free Energies -1351.655688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2542 2.4173 -4.4803 8.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1317 -123.0340 -134.3150 -12.0656 -0.5782 -7.1062

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