GENERAL INFO

Title: 000256599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H23NO2
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: -637.311482013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 -1.4319 -0.2844 1.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6139 -90.0632 -87.9857 -0.2504 -5.1010 2.1679

JOB |

Energies

Energy Value Units
SCF Done: -637.311432585 Eh
Zero-point correction 0.326349 Eh
Thermal correction to Energy 0.343965 Eh
Thermal correction to Enthalpy 0.344909 Eh
Thermal correction to Gibbs Free Energy 0.277980 Eh
Sum of electronic and zero-point Energies -636.985083 Eh
Sum of electronic and thermal Energies -636.967468 Eh
Sum of electronic and thermal Enthalpies -636.966523 Eh
Sum of electronic and thermal Free Energies -637.033453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2008 -0.7458 1.2560 1.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6744 -91.1598 -86.9929 -3.6445 -3.6232 1.3857

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