GENERAL INFO

Title: 000205593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124653
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: -635.888674691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4234 1.8867 2.1401 2.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4196 -90.6783 -93.9198 -4.2129 -1.0104 0.7614

JOB |

Energies

Energy Value Units
SCF Done: -635.888571023 Eh
Zero-point correction 0.290942 Eh
Thermal correction to Energy 0.307334 Eh
Thermal correction to Enthalpy 0.308278 Eh
Thermal correction to Gibbs Free Energy 0.244756 Eh
Sum of electronic and zero-point Energies -635.597629 Eh
Sum of electronic and thermal Energies -635.581237 Eh
Sum of electronic and thermal Enthalpies -635.580293 Eh
Sum of electronic and thermal Free Energies -635.643815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1607 1.9771 -2.0931 2.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7814 -89.8758 -93.8464 4.5110 1.4258 -0.1553

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