GENERAL INFO

Title: 000240169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152679
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: -882.706233396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7530 3.8500 -0.0043 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0251 -108.7178 -133.2467 0.8892 -0.2070 -0.0892

JOB |

Energies

Energy Value Units
SCF Done: -882.706223030 Eh
Zero-point correction 0.358279 Eh
Thermal correction to Energy 0.379833 Eh
Thermal correction to Enthalpy 0.380777 Eh
Thermal correction to Gibbs Free Energy 0.305104 Eh
Sum of electronic and zero-point Energies -882.347944 Eh
Sum of electronic and thermal Energies -882.326390 Eh
Sum of electronic and thermal Enthalpies -882.325446 Eh
Sum of electronic and thermal Free Energies -882.401119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7901 3.8426 0.0032 3.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9488 -108.3600 -133.2481 1.0890 0.0062 0.0106

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