GENERAL INFO

Title: 000206721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N5O2P
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: -1542.61557165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5312 1.4981 0.3863 6.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9372 -178.4056 -158.8803 7.5594 -3.1050 -3.2453

JOB |

Energies

Energy Value Units
SCF Done: -1542.61552508 Eh
Zero-point correction 0.451956 Eh
Thermal correction to Energy 0.482420 Eh
Thermal correction to Enthalpy 0.483364 Eh
Thermal correction to Gibbs Free Energy 0.385935 Eh
Sum of electronic and zero-point Energies -1542.163569 Eh
Sum of electronic and thermal Energies -1542.133105 Eh
Sum of electronic and thermal Enthalpies -1542.132161 Eh
Sum of electronic and thermal Free Energies -1542.229590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2794 1.6071 -1.7460 6.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7149 -175.7174 -161.9878 -6.7672 1.0305 8.9220

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