GENERAL INFO

Title: 000047726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -760.310888382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9639 -1.2955 -0.0018 8.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5778 -81.9289 -102.1614 12.2128 -0.0048 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -760.310895930 Eh
Zero-point correction 0.202632 Eh
Thermal correction to Energy 0.216019 Eh
Thermal correction to Enthalpy 0.216963 Eh
Thermal correction to Gibbs Free Energy 0.162633 Eh
Sum of electronic and zero-point Energies -760.108264 Eh
Sum of electronic and thermal Energies -760.094877 Eh
Sum of electronic and thermal Enthalpies -760.093933 Eh
Sum of electronic and thermal Free Energies -760.148263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9829 -1.1739 0.0018 8.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6535 -82.4179 -102.1614 -12.3742 -0.0043 -0.0038

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