GENERAL INFO

Title: 000246718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N3OP
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: -1128.56441907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1666 -0.0840 1.7221 1.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4230 -113.6849 -132.7422 0.2158 2.4565 -0.7236

JOB |

Energies

Energy Value Units
SCF Done: -1128.56429700 Eh
Zero-point correction 0.387250 Eh
Thermal correction to Energy 0.408071 Eh
Thermal correction to Enthalpy 0.409015 Eh
Thermal correction to Gibbs Free Energy 0.336047 Eh
Sum of electronic and zero-point Energies -1128.177047 Eh
Sum of electronic and thermal Energies -1128.156226 Eh
Sum of electronic and thermal Enthalpies -1128.155282 Eh
Sum of electronic and thermal Free Energies -1128.228250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1532 -0.0775 -1.7242 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5583 -113.6274 -132.4350 -0.3385 2.7134 0.2753

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