GENERAL INFO

Title: 000198359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -779.753260508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5938 8.0485 0.8716 8.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8030 -99.0709 -102.3327 -17.6179 -1.0865 -5.0289

JOB |

Energies

Energy Value Units
SCF Done: -779.753256191 Eh
Zero-point correction 0.243359 Eh
Thermal correction to Energy 0.258329 Eh
Thermal correction to Enthalpy 0.259273 Eh
Thermal correction to Gibbs Free Energy 0.201214 Eh
Sum of electronic and zero-point Energies -779.509897 Eh
Sum of electronic and thermal Energies -779.494927 Eh
Sum of electronic and thermal Enthalpies -779.493983 Eh
Sum of electronic and thermal Free Energies -779.552042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4586 8.0867 0.7458 8.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1715 -100.3223 -102.1893 -17.4853 -0.6876 -5.4294

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