GENERAL INFO

Title: 000188436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -882.602806603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8002 -1.1419 -1.2521 1.8740

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4362 -126.2662 -125.9276 1.0502 1.3573 5.0648

JOB |

Energies

Energy Value Units
SCF Done: -882.602825836 Eh
Zero-point correction 0.357157 Eh
Thermal correction to Energy 0.378007 Eh
Thermal correction to Enthalpy 0.378951 Eh
Thermal correction to Gibbs Free Energy 0.305366 Eh
Sum of electronic and zero-point Energies -882.245668 Eh
Sum of electronic and thermal Energies -882.224819 Eh
Sum of electronic and thermal Enthalpies -882.223875 Eh
Sum of electronic and thermal Free Energies -882.297460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8145 -1.6874 -0.0048 1.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4751 -120.7776 -131.1577 1.9449 0.0160 -0.0557

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