GENERAL INFO

Title: 000218576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N3O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -935.932683397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2912 -2.7541 0.3487 2.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7614 -98.3325 -128.8239 -13.8833 -3.9144 -1.9509

JOB |

Energies

Energy Value Units
SCF Done: -935.932624606 Eh
Zero-point correction 0.348242 Eh
Thermal correction to Energy 0.365787 Eh
Thermal correction to Enthalpy 0.366731 Eh
Thermal correction to Gibbs Free Energy 0.302983 Eh
Sum of electronic and zero-point Energies -935.584383 Eh
Sum of electronic and thermal Energies -935.566838 Eh
Sum of electronic and thermal Enthalpies -935.565894 Eh
Sum of electronic and thermal Free Energies -935.629642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1514 2.3305 0.2950 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9812 -99.2825 -128.8534 -12.9668 5.3674 -1.5465

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