GENERAL INFO

Title: 000046648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30983
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: -818.972654691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1582 -3.7663 -1.4224 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5829 -111.1134 -113.6545 -4.2826 -1.7177 0.0557

JOB |

Energies

Energy Value Units
SCF Done: -818.972675495 Eh
Zero-point correction 0.268221 Eh
Thermal correction to Energy 0.285421 Eh
Thermal correction to Enthalpy 0.286365 Eh
Thermal correction to Gibbs Free Energy 0.219952 Eh
Sum of electronic and zero-point Energies -818.704455 Eh
Sum of electronic and thermal Energies -818.687255 Eh
Sum of electronic and thermal Enthalpies -818.686311 Eh
Sum of electronic and thermal Free Energies -818.752723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3089 3.8392 0.4393 5.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0307 -109.0376 -113.2036 3.7380 1.6007 0.7516

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