GENERAL INFO

Title: 000153841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -853.653530050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4269 -0.2939 0.0002 11.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9827 -101.7421 -113.5705 6.7546 -0.0045 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -853.653531607 Eh
Zero-point correction 0.224054 Eh
Thermal correction to Energy 0.239349 Eh
Thermal correction to Enthalpy 0.240293 Eh
Thermal correction to Gibbs Free Energy 0.181809 Eh
Sum of electronic and zero-point Energies -853.429477 Eh
Sum of electronic and thermal Energies -853.414183 Eh
Sum of electronic and thermal Enthalpies -853.413238 Eh
Sum of electronic and thermal Free Energies -853.471722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4280 -0.2475 0.0002 11.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5422 -101.8101 -113.5705 6.4675 -0.0039 0.0016

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