GENERAL INFO

Title: 000243537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N2O2P
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: -1299.47807333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6004 0.5805 2.0449 2.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8256 -136.2560 -139.2895 -6.5255 -6.4727 -1.7834

JOB |

Energies

Energy Value Units
SCF Done: -1299.47790029 Eh
Zero-point correction 0.372464 Eh
Thermal correction to Energy 0.396235 Eh
Thermal correction to Enthalpy 0.397179 Eh
Thermal correction to Gibbs Free Energy 0.315495 Eh
Sum of electronic and zero-point Energies -1299.105436 Eh
Sum of electronic and thermal Energies -1299.081666 Eh
Sum of electronic and thermal Enthalpies -1299.080721 Eh
Sum of electronic and thermal Free Energies -1299.162405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4809 0.6545 -2.0540 2.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6924 -135.7194 -140.2358 2.1197 7.7727 1.2322

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