GENERAL INFO

Title: 000095183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61194
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: -557.660658250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 -2.2250 0.2801 2.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5251 -78.6882 -72.6702 -3.8636 -1.9964 0.1648

JOB |

Energies

Energy Value Units
SCF Done: -557.660564035 Eh
Zero-point correction 0.253355 Eh
Thermal correction to Energy 0.266338 Eh
Thermal correction to Enthalpy 0.267283 Eh
Thermal correction to Gibbs Free Energy 0.212592 Eh
Sum of electronic and zero-point Energies -557.407209 Eh
Sum of electronic and thermal Energies -557.394226 Eh
Sum of electronic and thermal Enthalpies -557.393281 Eh
Sum of electronic and thermal Free Energies -557.447972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1381 -2.2580 0.0769 2.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2850 -78.8540 -72.8499 3.2792 -2.4003 0.8891

Report data Creative Commons License
This HTML file Creative Commons License