GENERAL INFO

Title: 000127650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 4
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: -988.233569872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.5437 -0.0233 0.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7202 -114.9032 -148.9879 -0.0022 0.0011 1.3792

JOB |

Energies

Energy Value Units
SCF Done: -988.233561441 Eh
Zero-point correction 0.284818 Eh
Thermal correction to Energy 0.301854 Eh
Thermal correction to Enthalpy 0.302798 Eh
Thermal correction to Gibbs Free Energy 0.241195 Eh
Sum of electronic and zero-point Energies -987.948743 Eh
Sum of electronic and thermal Energies -987.931708 Eh
Sum of electronic and thermal Enthalpies -987.930764 Eh
Sum of electronic and thermal Free Energies -987.992366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.5443 -0.0009 0.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7201 -114.8492 -149.0432 0.0021 -0.0008 -0.0058

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