GENERAL INFO

Title: 000150466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 N 3 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: -931.980367544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0228 0.0033 -1.2761 7.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8757 -106.6992 -119.2873 -0.0319 8.2012 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -931.980357875 Eh
Zero-point correction 0.266516 Eh
Thermal correction to Energy 0.282689 Eh
Thermal correction to Enthalpy 0.283633 Eh
Thermal correction to Gibbs Free Energy 0.222131 Eh
Sum of electronic and zero-point Energies -931.713842 Eh
Sum of electronic and thermal Energies -931.697669 Eh
Sum of electronic and thermal Enthalpies -931.696725 Eh
Sum of electronic and thermal Free Energies -931.758226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0430 0.0002 1.1595 7.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0890 -106.6992 -119.0472 -0.0035 -7.1524 0.0066

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