GENERAL INFO

Title: 000135665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68779
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: -935.560765482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4460 -0.2459 2.9707 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2016 -109.8749 -137.3378 8.8295 -10.2923 -5.3435

JOB |

Energies

Energy Value Units
SCF Done: -935.560734638 Eh
Zero-point correction 0.332135 Eh
Thermal correction to Energy 0.351925 Eh
Thermal correction to Enthalpy 0.352869 Eh
Thermal correction to Gibbs Free Energy 0.281779 Eh
Sum of electronic and zero-point Energies -935.228599 Eh
Sum of electronic and thermal Energies -935.208810 Eh
Sum of electronic and thermal Enthalpies -935.207866 Eh
Sum of electronic and thermal Free Energies -935.278956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5530 0.5793 -2.8310 3.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7858 -109.5692 -139.1289 -10.8629 7.6295 -0.8912

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