GENERAL INFO

Title: 000052556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: -881.448379866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6328 0.1808 1.0870 1.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0888 -109.5470 -129.4117 -24.9863 1.4871 -0.5227

JOB |

Energies

Energy Value Units
SCF Done: -881.448406872 Eh
Zero-point correction 0.338746 Eh
Thermal correction to Energy 0.358033 Eh
Thermal correction to Enthalpy 0.358977 Eh
Thermal correction to Gibbs Free Energy 0.287490 Eh
Sum of electronic and zero-point Energies -881.109661 Eh
Sum of electronic and thermal Energies -881.090374 Eh
Sum of electronic and thermal Enthalpies -881.089430 Eh
Sum of electronic and thermal Free Energies -881.160917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6413 0.3399 1.0430 1.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9999 -111.7828 -129.0836 -24.1527 4.2676 -2.3729

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