GENERAL INFO

Title: 000086819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.888876967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8407 3.5499 -1.1627 3.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0320 -83.7314 -84.7364 13.7197 -2.2848 1.8081

JOB |

Energies

Energy Value Units
SCF Done: -597.888833677 Eh
Zero-point correction 0.292357 Eh
Thermal correction to Energy 0.304286 Eh
Thermal correction to Enthalpy 0.305230 Eh
Thermal correction to Gibbs Free Energy 0.254077 Eh
Sum of electronic and zero-point Energies -597.596477 Eh
Sum of electronic and thermal Energies -597.584548 Eh
Sum of electronic and thermal Enthalpies -597.583604 Eh
Sum of electronic and thermal Free Energies -597.634756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6623 -3.7699 -0.1080 3.8291

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6370 -86.2909 -83.7279 13.8493 -1.7963 -1.4144

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