GENERAL INFO

Title: 000280136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174891
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: -838.811675383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9331 -0.8504 5.8219 5.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0930 -108.0398 -102.4260 0.7692 5.4756 -2.1481

JOB |

Energies

Energy Value Units
SCF Done: -838.811630571 Eh
Zero-point correction 0.256569 Eh
Thermal correction to Energy 0.273761 Eh
Thermal correction to Enthalpy 0.274705 Eh
Thermal correction to Gibbs Free Energy 0.209338 Eh
Sum of electronic and zero-point Energies -838.555062 Eh
Sum of electronic and thermal Energies -838.537870 Eh
Sum of electronic and thermal Enthalpies -838.536926 Eh
Sum of electronic and thermal Free Energies -838.602293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3967 5.7605 1.4660 5.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5609 -101.9801 -109.2005 -2.2088 -4.0631 -1.1438

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