GENERAL INFO

Title: 000206679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N5O2P
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: -1581.86993310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6036 0.6174 3.5042 5.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9725 -170.8185 -185.8250 -0.2036 1.9109 0.8430

JOB |

Energies

Energy Value Units
SCF Done: -1581.86996106 Eh
Zero-point correction 0.481088 Eh
Thermal correction to Energy 0.512752 Eh
Thermal correction to Enthalpy 0.513696 Eh
Thermal correction to Gibbs Free Energy 0.413367 Eh
Sum of electronic and zero-point Energies -1581.388873 Eh
Sum of electronic and thermal Energies -1581.357210 Eh
Sum of electronic and thermal Enthalpies -1581.356265 Eh
Sum of electronic and thermal Free Energies -1581.456595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5249 0.8987 -3.5239 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8800 -171.1553 -185.1689 -0.0719 1.2945 0.2975

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