GENERAL INFO

Title: 000107539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -636.473301035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9959 1.6412 -0.1605 10.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7074 -76.8339 -79.0287 6.9427 -2.0258 1.4910

JOB |

Energies

Energy Value Units
SCF Done: -636.473323383 Eh
Zero-point correction 0.318200 Eh
Thermal correction to Energy 0.335825 Eh
Thermal correction to Enthalpy 0.336769 Eh
Thermal correction to Gibbs Free Energy 0.270863 Eh
Sum of electronic and zero-point Energies -636.155124 Eh
Sum of electronic and thermal Energies -636.137499 Eh
Sum of electronic and thermal Enthalpies -636.136555 Eh
Sum of electronic and thermal Free Energies -636.202460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3260 1.8153 -0.3122 9.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8494 -77.1211 -79.1543 6.0520 -1.5746 1.5767

Report data Creative Commons License
This HTML file Creative Commons License