GENERAL INFO

Title: 000029686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -932.198060508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4430 -0.3565 -0.4493 4.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5380 -111.5565 -124.3932 5.9926 4.9967 4.5509

JOB |

Energies

Energy Value Units
SCF Done: -932.198082520 Eh
Zero-point correction 0.280547 Eh
Thermal correction to Energy 0.299070 Eh
Thermal correction to Enthalpy 0.300014 Eh
Thermal correction to Gibbs Free Energy 0.231458 Eh
Sum of electronic and zero-point Energies -931.917535 Eh
Sum of electronic and thermal Energies -931.899012 Eh
Sum of electronic and thermal Enthalpies -931.898068 Eh
Sum of electronic and thermal Free Energies -931.966624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4050 -0.6770 0.4490 4.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7235 -109.6302 -125.6480 -6.9255 2.0381 0.9469

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