GENERAL INFO

Title: 000261129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169385
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: -635.885926202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6926 -1.1905 0.0787 1.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9526 -84.6230 -94.4578 10.8076 -4.9565 -2.1738

JOB |

Energies

Energy Value Units
SCF Done: -635.885909473 Eh
Zero-point correction 0.293945 Eh
Thermal correction to Energy 0.308345 Eh
Thermal correction to Enthalpy 0.309289 Eh
Thermal correction to Gibbs Free Energy 0.250370 Eh
Sum of electronic and zero-point Energies -635.591965 Eh
Sum of electronic and thermal Energies -635.577565 Eh
Sum of electronic and thermal Enthalpies -635.576620 Eh
Sum of electronic and thermal Free Energies -635.635540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6722 -1.2029 0.0655 1.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7739 -84.9675 -94.4799 11.0646 -4.8986 -2.0263

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