GENERAL INFO

Title: 000126437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 O 1
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: -988.442493545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -5.8815 -0.0023 5.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6074 -130.7711 -144.9895 0.0165 -0.2087 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -988.442493544 Eh
Zero-point correction 0.303003 Eh
Thermal correction to Energy 0.321614 Eh
Thermal correction to Enthalpy 0.322558 Eh
Thermal correction to Gibbs Free Energy 0.254837 Eh
Sum of electronic and zero-point Energies -988.139490 Eh
Sum of electronic and thermal Energies -988.120880 Eh
Sum of electronic and thermal Enthalpies -988.119936 Eh
Sum of electronic and thermal Free Energies -988.187656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.8815 0.0003 5.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6074 -130.3459 -144.9895 0.0000 0.2137 -0.0001

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