GENERAL INFO

Title: 000090765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -957.814656184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2432 2.1171 1.4985 2.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7876 -131.4347 -140.2678 5.5556 -1.7789 19.9605

JOB |

Energies

Energy Value Units
SCF Done: -957.814709083 Eh
Zero-point correction 0.365678 Eh
Thermal correction to Energy 0.386458 Eh
Thermal correction to Enthalpy 0.387403 Eh
Thermal correction to Gibbs Free Energy 0.312104 Eh
Sum of electronic and zero-point Energies -957.449031 Eh
Sum of electronic and thermal Energies -957.428251 Eh
Sum of electronic and thermal Enthalpies -957.427306 Eh
Sum of electronic and thermal Free Energies -957.502605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1001 -2.1578 -1.4562 2.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2911 -129.9484 -141.2131 -5.6958 2.4004 19.8026

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