GENERAL INFO

Title: 000222747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O
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: -882.633758884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0241 -0.2883 0.6488 0.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2361 -114.7562 -117.3386 -4.7862 2.9619 -2.6038

JOB |

Energies

Energy Value Units
SCF Done: -882.633670647 Eh
Zero-point correction 0.361861 Eh
Thermal correction to Energy 0.379792 Eh
Thermal correction to Enthalpy 0.380736 Eh
Thermal correction to Gibbs Free Energy 0.313463 Eh
Sum of electronic and zero-point Energies -882.271809 Eh
Sum of electronic and thermal Energies -882.253879 Eh
Sum of electronic and thermal Enthalpies -882.252934 Eh
Sum of electronic and thermal Free Energies -882.320207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3608 -0.4081 -0.4562 0.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8644 -120.7823 -118.7573 2.4394 1.2365 0.2226

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