GENERAL INFO

Title: 000154355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -935.578558555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8048 -3.6165 0.4345 6.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8719 -123.6284 -129.2723 -10.9739 -1.3044 -9.4159

JOB |

Energies

Energy Value Units
SCF Done: -935.578527397 Eh
Zero-point correction 0.332959 Eh
Thermal correction to Energy 0.352474 Eh
Thermal correction to Enthalpy 0.353419 Eh
Thermal correction to Gibbs Free Energy 0.283170 Eh
Sum of electronic and zero-point Energies -935.245569 Eh
Sum of electronic and thermal Energies -935.226053 Eh
Sum of electronic and thermal Enthalpies -935.225109 Eh
Sum of electronic and thermal Free Energies -935.295358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7378 -3.4986 1.3425 6.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4019 -118.3182 -135.2354 8.9318 -2.8643 4.3162

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