GENERAL INFO

Title: 000039009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24610
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: -882.646453951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7893 2.0787 0.3021 4.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1901 -107.2347 -131.6059 3.0959 0.3427 -0.7020

JOB |

Energies

Energy Value Units
SCF Done: -882.646445338 Eh
Zero-point correction 0.360220 Eh
Thermal correction to Energy 0.380184 Eh
Thermal correction to Enthalpy 0.381128 Eh
Thermal correction to Gibbs Free Energy 0.310301 Eh
Sum of electronic and zero-point Energies -882.286225 Eh
Sum of electronic and thermal Energies -882.266261 Eh
Sum of electronic and thermal Enthalpies -882.265317 Eh
Sum of electronic and thermal Free Energies -882.336144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8312 -2.0018 0.2941 4.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5408 -107.6072 -131.6176 3.7785 -0.6254 0.4546

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