GENERAL INFO

Title: 000245459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152440
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: -636.145383363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4517 -2.5370 -1.6965 3.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2980 -88.9498 -92.2869 5.9123 -10.5944 2.8088

JOB |

Energies

Energy Value Units
SCF Done: -636.145364956 Eh
Zero-point correction 0.304080 Eh
Thermal correction to Energy 0.321958 Eh
Thermal correction to Enthalpy 0.322902 Eh
Thermal correction to Gibbs Free Energy 0.255711 Eh
Sum of electronic and zero-point Energies -635.841285 Eh
Sum of electronic and thermal Energies -635.823407 Eh
Sum of electronic and thermal Enthalpies -635.822463 Eh
Sum of electronic and thermal Free Energies -635.889654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7360 2.5186 -1.4370 3.3796

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1741 -89.0990 -91.9327 3.9654 11.0407 -3.7556

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