GENERAL INFO

Title: 000081905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 1 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: -1316.04109616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0092 0.4494 1.7600 2.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1137 -137.6325 -129.3971 -3.5972 5.9046 0.7037

JOB |

Energies

Energy Value Units
SCF Done: -1316.04106635 Eh
Zero-point correction 0.312376 Eh
Thermal correction to Energy 0.332961 Eh
Thermal correction to Enthalpy 0.333905 Eh
Thermal correction to Gibbs Free Energy 0.257715 Eh
Sum of electronic and zero-point Energies -1315.728690 Eh
Sum of electronic and thermal Energies -1315.708105 Eh
Sum of electronic and thermal Enthalpies -1315.707161 Eh
Sum of electronic and thermal Free Energies -1315.783351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8847 0.6805 -1.7524 2.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7021 -135.7889 -129.4206 5.1721 6.1359 -0.1529

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