GENERAL INFO

Title: 000266753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N2O3P
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: -1412.73189312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3144 -4.2937 -2.0004 5.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1436 -162.0424 -151.5511 -2.2626 7.4170 -3.2631

JOB |

Energies

Energy Value Units
SCF Done: -1412.73179125 Eh
Zero-point correction 0.384544 Eh
Thermal correction to Energy 0.408167 Eh
Thermal correction to Enthalpy 0.409112 Eh
Thermal correction to Gibbs Free Energy 0.329748 Eh
Sum of electronic and zero-point Energies -1412.347248 Eh
Sum of electronic and thermal Energies -1412.323624 Eh
Sum of electronic and thermal Enthalpies -1412.322680 Eh
Sum of electronic and thermal Free Energies -1412.402043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3809 -4.6230 -0.7805 5.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2600 -161.2484 -151.9145 -1.8564 7.3129 -3.4507

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