GENERAL INFO

Title: 000063956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 4 O 2
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: -1062.39378216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 -2.2283 -0.0174 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3738 -130.2908 -143.4987 8.1213 0.2050 4.9852

JOB |

Energies

Energy Value Units
SCF Done: -1062.39376939 Eh
Zero-point correction 0.285506 Eh
Thermal correction to Energy 0.304661 Eh
Thermal correction to Enthalpy 0.305605 Eh
Thermal correction to Gibbs Free Energy 0.235317 Eh
Sum of electronic and zero-point Energies -1062.108264 Eh
Sum of electronic and thermal Energies -1062.089109 Eh
Sum of electronic and thermal Enthalpies -1062.088164 Eh
Sum of electronic and thermal Free Energies -1062.158452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1323 -2.2154 -0.2196 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1015 -130.1989 -142.4635 7.8037 0.3533 6.1713

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