GENERAL INFO

Title: 000117550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 O 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: -694.738876006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 -4.1969 0.2173 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2840 -99.5169 -102.1721 -12.3719 -0.7739 6.8280

JOB |

Energies

Energy Value Units
SCF Done: -694.738828842 Eh
Zero-point correction 0.373534 Eh
Thermal correction to Energy 0.391842 Eh
Thermal correction to Enthalpy 0.392786 Eh
Thermal correction to Gibbs Free Energy 0.324477 Eh
Sum of electronic and zero-point Energies -694.365295 Eh
Sum of electronic and thermal Energies -694.346987 Eh
Sum of electronic and thermal Enthalpies -694.346042 Eh
Sum of electronic and thermal Free Energies -694.414352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 4.1896 0.3314 4.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9499 -102.1865 -100.3488 12.4812 2.5090 6.9624

Report data Creative Commons License
This HTML file Creative Commons License