GENERAL INFO

Title: 000176447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 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: -909.915187729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4335 0.0020 3.5112 3.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0078 -115.4043 -123.6437 -1.3872 22.6256 5.1963

JOB |

Energies

Energy Value Units
SCF Done: -909.915102945 Eh
Zero-point correction 0.246279 Eh
Thermal correction to Energy 0.263853 Eh
Thermal correction to Enthalpy 0.264797 Eh
Thermal correction to Gibbs Free Energy 0.198367 Eh
Sum of electronic and zero-point Energies -909.668824 Eh
Sum of electronic and thermal Energies -909.651250 Eh
Sum of electronic and thermal Enthalpies -909.650306 Eh
Sum of electronic and thermal Free Energies -909.716736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1940 -0.0518 3.5989 3.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5322 -114.6706 -121.1132 -0.2156 -23.7359 -0.7340

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