GENERAL INFO

Title: 000091257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 2
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: -672.951828963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2848 2.1646 -3.5631 4.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4463 -85.1894 -92.2103 -0.4918 2.3713 1.6298

JOB |

Energies

Energy Value Units
SCF Done: -672.951885067 Eh
Zero-point correction 0.287400 Eh
Thermal correction to Energy 0.304945 Eh
Thermal correction to Enthalpy 0.305890 Eh
Thermal correction to Gibbs Free Energy 0.242107 Eh
Sum of electronic and zero-point Energies -672.664485 Eh
Sum of electronic and thermal Energies -672.646940 Eh
Sum of electronic and thermal Enthalpies -672.645995 Eh
Sum of electronic and thermal Free Energies -672.709778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3168 1.8383 -3.7303 4.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3989 -85.0158 -92.7173 -0.2573 2.3702 1.1212

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