GENERAL INFO

Title: 000298499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2
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: -761.592709111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3513 1.2265 -0.1627 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4392 -92.1582 -100.8661 4.2643 0.1132 -5.0017

JOB |

Energies

Energy Value Units
SCF Done: -761.592695710 Eh
Zero-point correction 0.224800 Eh
Thermal correction to Energy 0.239462 Eh
Thermal correction to Enthalpy 0.240406 Eh
Thermal correction to Gibbs Free Energy 0.182572 Eh
Sum of electronic and zero-point Energies -761.367896 Eh
Sum of electronic and thermal Energies -761.353234 Eh
Sum of electronic and thermal Enthalpies -761.352289 Eh
Sum of electronic and thermal Free Energies -761.410124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4080 1.0696 0.0365 3.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0996 -91.5751 -101.7024 -3.2153 0.3882 4.1474

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