GENERAL INFO

Title: 000234437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -636.264336451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7800 -3.3037 0.2401 12.2369

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5121 -83.4812 -78.8471 3.7343 4.0087 -3.9022

JOB |

Energies

Energy Value Units
SCF Done: -636.264319286 Eh
Zero-point correction 0.303676 Eh
Thermal correction to Energy 0.320054 Eh
Thermal correction to Enthalpy 0.320998 Eh
Thermal correction to Gibbs Free Energy 0.256339 Eh
Sum of electronic and zero-point Energies -635.960643 Eh
Sum of electronic and thermal Energies -635.944266 Eh
Sum of electronic and thermal Enthalpies -635.943321 Eh
Sum of electronic and thermal Free Energies -636.007980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.0835 -2.8011 1.4680 13.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.9182 -78.7357 -83.6409 -1.2289 4.9089 3.8540

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