GENERAL INFO

Title: 000047724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31037
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: -672.939938281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9774 -0.3944 0.4273 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8668 -88.2710 -88.5571 -8.1158 3.0493 0.1581

JOB |

Energies

Energy Value Units
SCF Done: -672.939949922 Eh
Zero-point correction 0.294214 Eh
Thermal correction to Energy 0.307581 Eh
Thermal correction to Enthalpy 0.308525 Eh
Thermal correction to Gibbs Free Energy 0.255273 Eh
Sum of electronic and zero-point Energies -672.645736 Eh
Sum of electronic and thermal Energies -672.632369 Eh
Sum of electronic and thermal Enthalpies -672.631424 Eh
Sum of electronic and thermal Free Energies -672.684676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9700 -0.4972 0.3689 3.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4901 -88.4496 -88.5129 -8.5684 1.3899 0.3077

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