GENERAL INFO

Title: 000178831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -761.528048680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3666 -1.1098 0.4433 3.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6898 -96.9823 -103.6452 -5.1363 1.8055 2.3270

JOB |

Energies

Energy Value Units
SCF Done: -761.528052882 Eh
Zero-point correction 0.222300 Eh
Thermal correction to Energy 0.236934 Eh
Thermal correction to Enthalpy 0.237878 Eh
Thermal correction to Gibbs Free Energy 0.179879 Eh
Sum of electronic and zero-point Energies -761.305753 Eh
Sum of electronic and thermal Energies -761.291119 Eh
Sum of electronic and thermal Enthalpies -761.290175 Eh
Sum of electronic and thermal Free Energies -761.348174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4378 -0.9577 0.1708 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0640 -97.4338 -102.2825 -5.3567 1.0025 3.5401

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