GENERAL INFO

Title: 000286649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO
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: -559.797730858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4522 -0.3171 -0.5907 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0084 -80.0317 -76.8271 2.7443 0.4366 -4.0006

JOB |

Energies

Energy Value Units
SCF Done: -559.797717103 Eh
Zero-point correction 0.286765 Eh
Thermal correction to Energy 0.297921 Eh
Thermal correction to Enthalpy 0.298865 Eh
Thermal correction to Gibbs Free Energy 0.251523 Eh
Sum of electronic and zero-point Energies -559.510952 Eh
Sum of electronic and thermal Energies -559.499796 Eh
Sum of electronic and thermal Enthalpies -559.498852 Eh
Sum of electronic and thermal Free Energies -559.546194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4576 -0.3095 0.5813 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8938 -79.8780 -76.9685 -2.7074 0.6355 4.0719

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