GENERAL INFO

Title: 000028413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23093
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: -761.460183779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7054 -4.2711 2.8387 10.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4482 -99.2569 -100.7920 0.9255 0.1754 4.0827

JOB |

Energies

Energy Value Units
SCF Done: -761.460158215 Eh
Zero-point correction 0.218702 Eh
Thermal correction to Energy 0.235985 Eh
Thermal correction to Enthalpy 0.236929 Eh
Thermal correction to Gibbs Free Energy 0.172102 Eh
Sum of electronic and zero-point Energies -761.241456 Eh
Sum of electronic and thermal Energies -761.224173 Eh
Sum of electronic and thermal Enthalpies -761.223229 Eh
Sum of electronic and thermal Free Energies -761.288056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1208 -3.9633 1.5366 10.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6237 -97.7273 -100.9553 2.2415 -2.1847 3.7051

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