GENERAL INFO

Title: 000271562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171949
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: -838.804536790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2504 2.1968 -1.5295 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4076 -115.5026 -111.6296 -14.2342 0.4321 -11.4142

JOB |

Energies

Energy Value Units
SCF Done: -838.804521857 Eh
Zero-point correction 0.254826 Eh
Thermal correction to Energy 0.272277 Eh
Thermal correction to Enthalpy 0.273221 Eh
Thermal correction to Gibbs Free Energy 0.206363 Eh
Sum of electronic and zero-point Energies -838.549696 Eh
Sum of electronic and thermal Energies -838.532245 Eh
Sum of electronic and thermal Enthalpies -838.531301 Eh
Sum of electronic and thermal Free Energies -838.598159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2601 2.2114 -1.5066 2.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5804 -114.1649 -111.6908 -15.5007 -1.3833 -10.5814

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