GENERAL INFO

Title: 000233043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O2
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: -838.889064048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 0.7373 -3.6677 3.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4152 -97.7283 -112.2749 1.3504 -9.9055 0.1982

JOB |

Energies

Energy Value Units
SCF Done: -838.889104845 Eh
Zero-point correction 0.259466 Eh
Thermal correction to Energy 0.275848 Eh
Thermal correction to Enthalpy 0.276793 Eh
Thermal correction to Gibbs Free Energy 0.213695 Eh
Sum of electronic and zero-point Energies -838.629639 Eh
Sum of electronic and thermal Energies -838.613256 Eh
Sum of electronic and thermal Enthalpies -838.612312 Eh
Sum of electronic and thermal Free Energies -838.675410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6963 -0.9168 -3.6553 3.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7007 -97.3532 -112.6929 0.3567 9.1256 1.8616

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