GENERAL INFO

Title: 000284637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179770
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: -635.915915816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1275 -3.4374 -0.0052 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8309 -89.5011 -91.9959 -8.3548 -0.0004 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -635.915924593 Eh
Zero-point correction 0.296807 Eh
Thermal correction to Energy 0.309586 Eh
Thermal correction to Enthalpy 0.310530 Eh
Thermal correction to Gibbs Free Energy 0.258274 Eh
Sum of electronic and zero-point Energies -635.619118 Eh
Sum of electronic and thermal Energies -635.606339 Eh
Sum of electronic and thermal Enthalpies -635.605394 Eh
Sum of electronic and thermal Free Energies -635.657650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 3.4510 -0.0008 3.6176

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6606 -89.6846 -91.9959 8.3593 -0.0072 -0.0016

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