GENERAL INFO

Title: 000091245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -558.580770798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2438 -0.0508 0.8099 1.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0253 -68.1942 -81.1301 -8.7028 0.3133 -3.5996

JOB |

Energies

Energy Value Units
SCF Done: -558.580789144 Eh
Zero-point correction 0.256647 Eh
Thermal correction to Energy 0.271384 Eh
Thermal correction to Enthalpy 0.272328 Eh
Thermal correction to Gibbs Free Energy 0.213106 Eh
Sum of electronic and zero-point Energies -558.324142 Eh
Sum of electronic and thermal Energies -558.309405 Eh
Sum of electronic and thermal Enthalpies -558.308461 Eh
Sum of electronic and thermal Free Energies -558.367683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2287 0.1061 0.8276 1.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6318 -68.4011 -81.8111 -8.9813 0.4877 1.7586

Report data Creative Commons License
This HTML file Creative Commons License