GENERAL INFO

Title: 000271425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N4O2
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: -1063.57739738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.1143 -0.0099 2.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9490 -132.4408 -143.2600 -0.0290 -2.5628 -0.1015

JOB |

Energies

Energy Value Units
SCF Done: -1063.57739632 Eh
Zero-point correction 0.310823 Eh
Thermal correction to Energy 0.328805 Eh
Thermal correction to Enthalpy 0.329749 Eh
Thermal correction to Gibbs Free Energy 0.264229 Eh
Sum of electronic and zero-point Energies -1063.266573 Eh
Sum of electronic and thermal Energies -1063.248592 Eh
Sum of electronic and thermal Enthalpies -1063.247647 Eh
Sum of electronic and thermal Free Energies -1063.313168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.1143 0.0104 2.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9350 -132.5355 -143.2750 -0.0044 -2.5373 0.0019

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