GENERAL INFO

Title: 000010539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1050.12957104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6833 0.0214 -1.9600 4.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2351 -100.8474 -115.6474 -0.3051 12.4425 0.3371

JOB |

Energies

Energy Value Units
SCF Done: -1050.12949237 Eh
Zero-point correction 0.334949 Eh
Thermal correction to Energy 0.351664 Eh
Thermal correction to Enthalpy 0.352609 Eh
Thermal correction to Gibbs Free Energy 0.290862 Eh
Sum of electronic and zero-point Energies -1049.794544 Eh
Sum of electronic and thermal Energies -1049.777828 Eh
Sum of electronic and thermal Enthalpies -1049.776884 Eh
Sum of electronic and thermal Free Energies -1049.838630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7993 0.0207 1.7242 4.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8614 -100.8424 -113.6845 0.1041 11.5146 -0.0963

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