GENERAL INFO

Title: 000135351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 2
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: -1010.65798598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9363 0.0040 0.7583 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8499 -120.4086 -139.2880 4.0524 -0.1182 2.2363

JOB |

Energies

Energy Value Units
SCF Done: -1010.65794452 Eh
Zero-point correction 0.334510 Eh
Thermal correction to Energy 0.356105 Eh
Thermal correction to Enthalpy 0.357049 Eh
Thermal correction to Gibbs Free Energy 0.282332 Eh
Sum of electronic and zero-point Energies -1010.323435 Eh
Sum of electronic and thermal Energies -1010.301839 Eh
Sum of electronic and thermal Enthalpies -1010.300895 Eh
Sum of electronic and thermal Free Energies -1010.375613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9767 0.0283 0.5791 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2457 -120.7290 -139.0940 3.9694 1.6946 3.0763

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