GENERAL INFO

Title: 000085725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 1
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: -597.820699830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2919 -2.5242 -0.6253 2.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8208 -80.5395 -88.2149 -4.2087 -1.9037 0.7922

JOB |

Energies

Energy Value Units
SCF Done: -597.820687718 Eh
Zero-point correction 0.285074 Eh
Thermal correction to Energy 0.300640 Eh
Thermal correction to Enthalpy 0.301584 Eh
Thermal correction to Gibbs Free Energy 0.241035 Eh
Sum of electronic and zero-point Energies -597.535613 Eh
Sum of electronic and thermal Energies -597.520048 Eh
Sum of electronic and thermal Enthalpies -597.519103 Eh
Sum of electronic and thermal Free Energies -597.579652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2713 -2.5778 0.3595 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8217 -80.5363 -88.3005 4.7426 -1.5280 0.0518

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