GENERAL INFO

Title: 000096723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 2
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: -633.697829919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6837 -2.4375 0.7534 3.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9689 -91.5381 -74.0751 -12.5362 3.1660 1.4595

JOB |

Energies

Energy Value Units
SCF Done: -633.697805074 Eh
Zero-point correction 0.261198 Eh
Thermal correction to Energy 0.276530 Eh
Thermal correction to Enthalpy 0.277475 Eh
Thermal correction to Gibbs Free Energy 0.217964 Eh
Sum of electronic and zero-point Energies -633.436607 Eh
Sum of electronic and thermal Energies -633.421275 Eh
Sum of electronic and thermal Enthalpies -633.420330 Eh
Sum of electronic and thermal Free Energies -633.479841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0708 2.5182 -1.3622 3.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3064 -82.8763 -76.7579 11.1143 -8.2268 4.2393

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