GENERAL INFO

Title: 000050362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -818.937351533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4351 0.8694 -3.6301 7.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4936 -116.6828 -114.4170 0.5502 14.5763 0.8648

JOB |

Energies

Energy Value Units
SCF Done: -818.937279251 Eh
Zero-point correction 0.267097 Eh
Thermal correction to Energy 0.284702 Eh
Thermal correction to Enthalpy 0.285646 Eh
Thermal correction to Gibbs Free Energy 0.219877 Eh
Sum of electronic and zero-point Energies -818.670183 Eh
Sum of electronic and thermal Energies -818.652577 Eh
Sum of electronic and thermal Enthalpies -818.651633 Eh
Sum of electronic and thermal Free Energies -818.717402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6970 -3.2433 0.0290 7.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6750 -111.5065 -116.5015 -18.0398 0.0001 0.0366

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