GENERAL INFO

Title: 000021666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14168
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: -634.914177623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2562 -2.3161 -0.7499 2.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4424 -90.6994 -86.4236 1.0854 -2.8591 0.5301

JOB |

Energies

Energy Value Units
SCF Done: -634.914171343 Eh
Zero-point correction 0.283625 Eh
Thermal correction to Energy 0.299443 Eh
Thermal correction to Enthalpy 0.300387 Eh
Thermal correction to Gibbs Free Energy 0.238848 Eh
Sum of electronic and zero-point Energies -634.630546 Eh
Sum of electronic and thermal Energies -634.614728 Eh
Sum of electronic and thermal Enthalpies -634.613784 Eh
Sum of electronic and thermal Free Energies -634.675324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2523 2.2840 0.8436 2.4478

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3293 -91.0720 -86.5674 -0.8869 2.7079 0.1411

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