GENERAL INFO

Title: 000209747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -955.424557453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2392 -1.4619 3.1101 3.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2456 -118.7097 -129.2167 4.4611 -0.9944 6.1790

JOB |

Energies

Energy Value Units
SCF Done: -955.424529225 Eh
Zero-point correction 0.320061 Eh
Thermal correction to Energy 0.338916 Eh
Thermal correction to Enthalpy 0.339860 Eh
Thermal correction to Gibbs Free Energy 0.271165 Eh
Sum of electronic and zero-point Energies -955.104468 Eh
Sum of electronic and thermal Energies -955.085613 Eh
Sum of electronic and thermal Enthalpies -955.084669 Eh
Sum of electronic and thermal Free Energies -955.153364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3633 3.1232 -1.4068 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2321 -129.1578 -118.4547 -3.2894 -2.4146 6.0066

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