GENERAL INFO

Title: 000297418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO
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: -561.013494498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9295 -2.6301 1.4413 4.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8032 -84.6449 -77.4768 -9.5240 6.9047 0.1245

JOB |

Energies

Energy Value Units
SCF Done: -561.013817352 Eh
Zero-point correction 0.303618 Eh
Thermal correction to Energy 0.318531 Eh
Thermal correction to Enthalpy 0.319475 Eh
Thermal correction to Gibbs Free Energy 0.261042 Eh
Sum of electronic and zero-point Energies -560.710199 Eh
Sum of electronic and thermal Energies -560.695286 Eh
Sum of electronic and thermal Enthalpies -560.694342 Eh
Sum of electronic and thermal Free Energies -560.752776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1144 1.4230 2.4193 4.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4583 -81.8481 -78.7683 -3.9987 -10.6373 -1.5611

Report data Creative Commons License
This HTML file Creative Commons License