GENERAL INFO

Title: 000221521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N4O2
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: -1062.33635100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7284 -2.8002 0.0467 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7603 -128.7476 -145.6762 -13.4079 -0.1109 -0.1218

JOB |

Energies

Energy Value Units
SCF Done: -1062.33634914 Eh
Zero-point correction 0.283938 Eh
Thermal correction to Energy 0.303644 Eh
Thermal correction to Enthalpy 0.304588 Eh
Thermal correction to Gibbs Free Energy 0.232802 Eh
Sum of electronic and zero-point Energies -1062.052411 Eh
Sum of electronic and thermal Energies -1062.032705 Eh
Sum of electronic and thermal Enthalpies -1062.031761 Eh
Sum of electronic and thermal Free Energies -1062.103547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7177 2.8109 -0.0201 3.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8255 -129.2170 -145.6770 13.3069 -0.0129 0.0045

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