GENERAL INFO

Title: 000070675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 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: -1436.43377306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 0.0712 -4.3487 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2151 -134.8576 -170.6557 -0.4847 -0.1214 0.5035

JOB |

Energies

Energy Value Units
SCF Done: -1436.43367899 Eh
Zero-point correction 0.482226 Eh
Thermal correction to Energy 0.512313 Eh
Thermal correction to Enthalpy 0.513257 Eh
Thermal correction to Gibbs Free Energy 0.416666 Eh
Sum of electronic and zero-point Energies -1435.951453 Eh
Sum of electronic and thermal Energies -1435.921366 Eh
Sum of electronic and thermal Enthalpies -1435.920422 Eh
Sum of electronic and thermal Free Energies -1436.017013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 -0.0036 4.3495 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5231 -135.5403 -170.8429 -0.0341 0.0869 -0.1343

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