GENERAL INFO

Title: 000033631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 2
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: -557.638748581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 -1.4846 -0.3716 1.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4363 -76.7560 -74.8962 3.3604 -1.3544 3.1228

JOB |

Energies

Energy Value Units
SCF Done: -557.638801751 Eh
Zero-point correction 0.252877 Eh
Thermal correction to Energy 0.265674 Eh
Thermal correction to Enthalpy 0.266618 Eh
Thermal correction to Gibbs Free Energy 0.211847 Eh
Sum of electronic and zero-point Energies -557.385925 Eh
Sum of electronic and thermal Energies -557.373128 Eh
Sum of electronic and thermal Enthalpies -557.372184 Eh
Sum of electronic and thermal Free Energies -557.426955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 -1.5099 0.3276 1.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2625 -76.7489 -75.0840 -3.0670 -1.4077 -3.1878

Report data Creative Commons License
This HTML file Creative Commons License