GENERAL INFO

Title: 000285071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.820646382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0437 1.1156 0.4883 1.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4295 -85.9123 -89.1526 -0.2484 2.0198 1.0793

JOB |

Energies

Energy Value Units
SCF Done: -635.820678055 Eh
Zero-point correction 0.292480 Eh
Thermal correction to Energy 0.307251 Eh
Thermal correction to Enthalpy 0.308195 Eh
Thermal correction to Gibbs Free Energy 0.250064 Eh
Sum of electronic and zero-point Energies -635.528198 Eh
Sum of electronic and thermal Energies -635.513427 Eh
Sum of electronic and thermal Enthalpies -635.512483 Eh
Sum of electronic and thermal Free Energies -635.570614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 -1.2162 0.0165 1.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1880 -85.7091 -89.6465 0.5301 -1.6463 0.3833

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