GENERAL INFO

Title: 000219007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N3O
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: -939.118842723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6931 1.3949 -1.2348 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1103 -115.3588 -140.3721 15.9683 4.4610 0.4389

JOB |

Energies

Energy Value Units
SCF Done: -939.118884651 Eh
Zero-point correction 0.401094 Eh
Thermal correction to Energy 0.421532 Eh
Thermal correction to Enthalpy 0.422476 Eh
Thermal correction to Gibbs Free Energy 0.350947 Eh
Sum of electronic and zero-point Energies -938.717791 Eh
Sum of electronic and thermal Energies -938.697353 Eh
Sum of electronic and thermal Enthalpies -938.696409 Eh
Sum of electronic and thermal Free Energies -938.767938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6733 1.3374 -1.3374 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6620 -115.6459 -140.2736 16.6524 3.3362 -0.8939

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