GENERAL INFO

Title: 000144103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -599.036242034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2200 -5.2848 0.4404 7.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3025 -97.7914 -87.6647 -11.7976 0.5200 1.7503

JOB |

Energies

Energy Value Units
SCF Done: -599.036149602 Eh
Zero-point correction 0.307259 Eh
Thermal correction to Energy 0.323336 Eh
Thermal correction to Enthalpy 0.324280 Eh
Thermal correction to Gibbs Free Energy 0.264222 Eh
Sum of electronic and zero-point Energies -598.728891 Eh
Sum of electronic and thermal Energies -598.712814 Eh
Sum of electronic and thermal Enthalpies -598.711870 Eh
Sum of electronic and thermal Free Energies -598.771928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9650 -5.4389 1.0725 7.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1200 -98.2806 -88.4408 -10.8658 2.1541 3.6077

Report data Creative Commons License
This HTML file Creative Commons License