GENERAL INFO

Title: 000142946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -634.921902382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7392 2.6397 -2.9106 6.1563

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7160 -87.2205 -87.6818 10.8446 -12.6479 3.8196

JOB |

Energies

Energy Value Units
SCF Done: -634.921889029 Eh
Zero-point correction 0.280672 Eh
Thermal correction to Energy 0.298110 Eh
Thermal correction to Enthalpy 0.299054 Eh
Thermal correction to Gibbs Free Energy 0.231927 Eh
Sum of electronic and zero-point Energies -634.641217 Eh
Sum of electronic and thermal Energies -634.623779 Eh
Sum of electronic and thermal Enthalpies -634.622835 Eh
Sum of electronic and thermal Free Energies -634.689962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7270 2.9227 -2.6487 6.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4411 -88.1671 -86.8729 13.0464 -12.2721 3.8709

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