GENERAL INFO

Title: 000049717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -880.272587654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5931 3.8150 -1.5773 4.1706

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8674 -131.2089 -118.0173 -11.2735 -2.1200 7.8435

JOB |

Energies

Energy Value Units
SCF Done: -880.272569156 Eh
Zero-point correction 0.318757 Eh
Thermal correction to Energy 0.335709 Eh
Thermal correction to Enthalpy 0.336653 Eh
Thermal correction to Gibbs Free Energy 0.274737 Eh
Sum of electronic and zero-point Energies -879.953813 Eh
Sum of electronic and thermal Energies -879.936861 Eh
Sum of electronic and thermal Enthalpies -879.935916 Eh
Sum of electronic and thermal Free Energies -879.997832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7006 3.7404 -1.7069 4.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1646 -129.8385 -118.7500 -11.5741 -1.5201 8.1091

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