GENERAL INFO

Title: 000230568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2
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: -634.898986261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1148 2.2465 -0.0027 2.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5155 -82.8661 -88.8107 0.9899 -10.4230 6.0401

JOB |

Energies

Energy Value Units
SCF Done: -634.898901291 Eh
Zero-point correction 0.288060 Eh
Thermal correction to Energy 0.301255 Eh
Thermal correction to Enthalpy 0.302199 Eh
Thermal correction to Gibbs Free Energy 0.248075 Eh
Sum of electronic and zero-point Energies -634.610841 Eh
Sum of electronic and thermal Energies -634.597646 Eh
Sum of electronic and thermal Enthalpies -634.596702 Eh
Sum of electronic and thermal Free Energies -634.650827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0518 0.2392 -2.2639 2.5078

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3422 -87.8286 -83.8198 -10.4330 -1.8216 -6.3516

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