GENERAL INFO

Title: 000046301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -693.573704173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3557 -1.5630 -3.1181 4.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4260 -100.5856 -100.0958 6.8835 9.9645 -3.9624

JOB |

Energies

Energy Value Units
SCF Done: -693.573717609 Eh
Zero-point correction 0.354538 Eh
Thermal correction to Energy 0.371993 Eh
Thermal correction to Enthalpy 0.372937 Eh
Thermal correction to Gibbs Free Energy 0.307520 Eh
Sum of electronic and zero-point Energies -693.219180 Eh
Sum of electronic and thermal Energies -693.201725 Eh
Sum of electronic and thermal Enthalpies -693.200781 Eh
Sum of electronic and thermal Free Energies -693.266198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3571 1.1232 -3.3006 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7358 -99.3019 -101.1609 5.4581 -10.9675 3.5809

Report data Creative Commons License
This HTML file Creative Commons License