GENERAL INFO

Title: 000227422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21NO2
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: -636.138550672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1978 2.0996 -0.0339 6.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3973 -83.0395 -84.9016 -7.3791 -1.7183 0.2153

JOB |

Energies

Energy Value Units
SCF Done: -636.138486168 Eh
Zero-point correction 0.306801 Eh
Thermal correction to Energy 0.323232 Eh
Thermal correction to Enthalpy 0.324176 Eh
Thermal correction to Gibbs Free Energy 0.262319 Eh
Sum of electronic and zero-point Energies -635.831685 Eh
Sum of electronic and thermal Energies -635.815254 Eh
Sum of electronic and thermal Enthalpies -635.814310 Eh
Sum of electronic and thermal Free Energies -635.876167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2286 -1.9985 0.1822 6.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9051 -82.8771 -84.9128 -7.0051 2.6614 -0.2855

Report data Creative Commons License
This HTML file Creative Commons License