GENERAL INFO

Title: 000208639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -855.924424558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0301 -2.5927 -0.0005 3.9880

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6695 -111.4382 -120.7553 3.6084 -0.0014 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -855.924435615 Eh
Zero-point correction 0.255161 Eh
Thermal correction to Energy 0.270951 Eh
Thermal correction to Enthalpy 0.271895 Eh
Thermal correction to Gibbs Free Energy 0.212693 Eh
Sum of electronic and zero-point Energies -855.669275 Eh
Sum of electronic and thermal Energies -855.653485 Eh
Sum of electronic and thermal Enthalpies -855.652541 Eh
Sum of electronic and thermal Free Energies -855.711742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9972 -2.6309 -0.0005 3.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3971 -111.1894 -120.7555 3.6926 -0.0025 0.0038

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