GENERAL INFO

Title: 000162032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 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: -1063.57722167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4348 6.4748 2.9772 7.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9949 -130.1562 -141.7447 -11.4161 3.4308 -5.7964

JOB |

Energies

Energy Value Units
SCF Done: -1063.57723644 Eh
Zero-point correction 0.306341 Eh
Thermal correction to Energy 0.327629 Eh
Thermal correction to Enthalpy 0.328573 Eh
Thermal correction to Gibbs Free Energy 0.254598 Eh
Sum of electronic and zero-point Energies -1063.270896 Eh
Sum of electronic and thermal Energies -1063.249608 Eh
Sum of electronic and thermal Enthalpies -1063.248663 Eh
Sum of electronic and thermal Free Energies -1063.322638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2402 -7.0767 -0.9167 7.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1266 -132.8047 -137.6409 8.2509 -4.8571 -6.9499

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