GENERAL INFO

Title: 000182350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 1 O 3 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: -1437.18083087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1655 0.0367 -0.8332 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3279 -154.1902 -159.7877 0.1757 -0.2738 0.7514

JOB |

Energies

Energy Value Units
SCF Done: -1437.18089583 Eh
Zero-point correction 0.444846 Eh
Thermal correction to Energy 0.472099 Eh
Thermal correction to Enthalpy 0.473043 Eh
Thermal correction to Gibbs Free Energy 0.386003 Eh
Sum of electronic and zero-point Energies -1436.736050 Eh
Sum of electronic and thermal Energies -1436.708797 Eh
Sum of electronic and thermal Enthalpies -1436.707853 Eh
Sum of electronic and thermal Free Energies -1436.794893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2748 0.0737 0.8012 0.8503

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0010 -153.5238 -159.7566 -2.0702 -1.1268 -0.1452

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