GENERAL INFO

Title: 000096910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 N 3 O 1 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: -1127.28412117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 -0.0725 2.5094 2.5147

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6709 -115.3767 -134.2331 1.9236 -2.7866 -2.6582

JOB |

Energies

Energy Value Units
SCF Done: -1127.28407951 Eh
Zero-point correction 0.356057 Eh
Thermal correction to Energy 0.379929 Eh
Thermal correction to Enthalpy 0.380874 Eh
Thermal correction to Gibbs Free Energy 0.298200 Eh
Sum of electronic and zero-point Energies -1126.928023 Eh
Sum of electronic and thermal Energies -1126.904150 Eh
Sum of electronic and thermal Enthalpies -1126.903206 Eh
Sum of electronic and thermal Free Energies -1126.985879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2717 -0.4472 2.4592 2.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1729 -114.3399 -134.4776 2.5223 -0.7393 0.1160

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