GENERAL INFO

Title: 000263824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10N4
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: -909.571668202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6468 -0.5656 -3.8317 6.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8977 -128.2417 -138.8349 -1.3034 1.3850 2.3988

JOB |

Energies

Energy Value Units
SCF Done: -909.571676422 Eh
Zero-point correction 0.224605 Eh
Thermal correction to Energy 0.244008 Eh
Thermal correction to Enthalpy 0.244952 Eh
Thermal correction to Gibbs Free Energy 0.176731 Eh
Sum of electronic and zero-point Energies -909.347071 Eh
Sum of electronic and thermal Energies -909.327668 Eh
Sum of electronic and thermal Enthalpies -909.326724 Eh
Sum of electronic and thermal Free Energies -909.394945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6098 -0.7649 -3.8520 6.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3722 -127.9167 -139.3667 -1.0941 1.1907 1.6796

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