GENERAL INFO

Title: 000273265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33N2P
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: -1155.19570107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1769 -0.3931 0.1174 0.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7845 -130.9800 -140.7256 -3.7576 -2.6264 0.9908

JOB |

Energies

Energy Value Units
SCF Done: -1155.19564298 Eh
Zero-point correction 0.475005 Eh
Thermal correction to Energy 0.501307 Eh
Thermal correction to Enthalpy 0.502251 Eh
Thermal correction to Gibbs Free Energy 0.413959 Eh
Sum of electronic and zero-point Energies -1154.720638 Eh
Sum of electronic and thermal Energies -1154.694336 Eh
Sum of electronic and thermal Enthalpies -1154.693392 Eh
Sum of electronic and thermal Free Energies -1154.781684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 -0.3805 0.1140 0.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1912 -130.6031 -140.7557 -3.6820 -2.4974 1.1360

Report data Creative Commons License
This HTML file Creative Commons License