GENERAL INFO

Title: 000254609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157184
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: -838.838369153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9038 1.2476 -0.0209 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7892 -102.7725 -115.0929 -10.9313 1.1066 -0.6533

JOB |

Energies

Energy Value Units
SCF Done: -838.838383047 Eh
Zero-point correction 0.255639 Eh
Thermal correction to Energy 0.272775 Eh
Thermal correction to Enthalpy 0.273719 Eh
Thermal correction to Gibbs Free Energy 0.208193 Eh
Sum of electronic and zero-point Energies -838.582744 Eh
Sum of electronic and thermal Energies -838.565608 Eh
Sum of electronic and thermal Enthalpies -838.564664 Eh
Sum of electronic and thermal Free Energies -838.630190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9157 1.2087 0.0360 4.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0707 -102.6271 -115.0889 -11.1542 -0.5911 0.7953

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