GENERAL INFO

Title: 000076137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -685.192088836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1452 -1.4087 -0.4555 1.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9750 -84.0188 -96.2370 -4.6730 0.4074 2.0633

JOB |

Energies

Energy Value Units
SCF Done: -685.192103153 Eh
Zero-point correction 0.197612 Eh
Thermal correction to Energy 0.209922 Eh
Thermal correction to Enthalpy 0.210866 Eh
Thermal correction to Gibbs Free Energy 0.158532 Eh
Sum of electronic and zero-point Energies -684.994491 Eh
Sum of electronic and thermal Energies -684.982181 Eh
Sum of electronic and thermal Enthalpies -684.981237 Eh
Sum of electronic and thermal Free Energies -685.033571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1793 1.4159 0.3290 1.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4253 -84.0880 -96.5608 4.6632 -0.9062 0.8350

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