GENERAL INFO

Title: 000206929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H27N2P
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: -1113.59380065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6521 0.1722 0.9091 1.1319

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9013 -125.1523 -128.1664 -2.6811 0.2868 1.9239

JOB |

Energies

Energy Value Units
SCF Done: -1113.59366015 Eh
Zero-point correction 0.408328 Eh
Thermal correction to Energy 0.428910 Eh
Thermal correction to Enthalpy 0.429855 Eh
Thermal correction to Gibbs Free Energy 0.357122 Eh
Sum of electronic and zero-point Energies -1113.185332 Eh
Sum of electronic and thermal Energies -1113.164750 Eh
Sum of electronic and thermal Enthalpies -1113.163806 Eh
Sum of electronic and thermal Free Energies -1113.236538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 -0.2656 0.8981 1.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8976 -126.0272 -128.2322 1.4874 -0.8369 1.6709

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