GENERAL INFO

Title: 000041529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 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: -597.826367694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1442 0.0692 0.4883 3.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2271 -82.6300 -85.7420 -4.1376 -5.0405 0.3645

JOB |

Energies

Energy Value Units
SCF Done: -597.826385835 Eh
Zero-point correction 0.284979 Eh
Thermal correction to Energy 0.300218 Eh
Thermal correction to Enthalpy 0.301162 Eh
Thermal correction to Gibbs Free Energy 0.242149 Eh
Sum of electronic and zero-point Energies -597.541407 Eh
Sum of electronic and thermal Energies -597.526168 Eh
Sum of electronic and thermal Enthalpies -597.525224 Eh
Sum of electronic and thermal Free Energies -597.584237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1547 -0.2575 -0.3263 3.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3589 -82.1599 -86.2276 4.1119 4.7209 0.3402

Report data Creative Commons License
This HTML file Creative Commons License