GENERAL INFO

Title: 000248801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.153481945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2309 -1.7807 1.6364 2.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1062 -123.7793 -110.0399 -11.5085 3.1468 4.0227

JOB |

Energies

Energy Value Units
SCF Done: -842.153380636 Eh
Zero-point correction 0.306244 Eh
Thermal correction to Energy 0.325435 Eh
Thermal correction to Enthalpy 0.326379 Eh
Thermal correction to Gibbs Free Energy 0.258003 Eh
Sum of electronic and zero-point Energies -841.847137 Eh
Sum of electronic and thermal Energies -841.827946 Eh
Sum of electronic and thermal Enthalpies -841.827001 Eh
Sum of electronic and thermal Free Energies -841.895378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4204 -2.1036 1.6622 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9199 -129.4762 -110.0884 -5.4184 1.3600 4.9241

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