GENERAL INFO

Title: 000099502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63447
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: -634.919826907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6363 -4.1932 -3.9320 5.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3443 -85.7891 -94.4442 -2.0662 -3.0785 -8.3178

JOB |

Energies

Energy Value Units
SCF Done: -634.919846936 Eh
Zero-point correction 0.280390 Eh
Thermal correction to Energy 0.298114 Eh
Thermal correction to Enthalpy 0.299058 Eh
Thermal correction to Gibbs Free Energy 0.233357 Eh
Sum of electronic and zero-point Energies -634.639457 Eh
Sum of electronic and thermal Energies -634.621733 Eh
Sum of electronic and thermal Enthalpies -634.620789 Eh
Sum of electronic and thermal Free Energies -634.686490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1882 4.2367 -4.2115 5.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5351 -86.4052 -96.1481 0.1942 -0.4877 9.0361

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