GENERAL INFO

Title: 000272379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O2
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: -760.310018334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5268 1.8138 -0.0314 7.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3681 -79.3712 -102.1171 -3.7040 0.0899 -0.2884

JOB |

Energies

Energy Value Units
SCF Done: -760.310017322 Eh
Zero-point correction 0.202417 Eh
Thermal correction to Energy 0.215914 Eh
Thermal correction to Enthalpy 0.216859 Eh
Thermal correction to Gibbs Free Energy 0.161867 Eh
Sum of electronic and zero-point Energies -760.107600 Eh
Sum of electronic and thermal Energies -760.094103 Eh
Sum of electronic and thermal Enthalpies -760.093159 Eh
Sum of electronic and thermal Free Energies -760.148151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5539 1.6979 -0.0011 7.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4428 -79.5861 -102.1208 4.2312 -0.0160 -0.0082

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