GENERAL INFO

Title: 000276529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174656
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: -634.919065883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2545 5.1789 2.0977 5.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1891 -97.5565 -86.7312 6.1788 2.0628 -3.0755

JOB |

Energies

Energy Value Units
SCF Done: -634.919057883 Eh
Zero-point correction 0.280476 Eh
Thermal correction to Energy 0.297915 Eh
Thermal correction to Enthalpy 0.298859 Eh
Thermal correction to Gibbs Free Energy 0.233367 Eh
Sum of electronic and zero-point Energies -634.638582 Eh
Sum of electronic and thermal Energies -634.621143 Eh
Sum of electronic and thermal Enthalpies -634.620198 Eh
Sum of electronic and thermal Free Energies -634.685691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6123 -4.3619 3.4474 5.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5503 -96.9613 -91.3458 4.5597 -2.2361 7.7220

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