GENERAL INFO

Title: 000260219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159673
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: -838.859558302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5160 -3.1839 -1.3221 3.4859

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1631 -87.3826 -114.8693 -3.3807 3.8587 0.1520

JOB |

Energies

Energy Value Units
SCF Done: -838.859546406 Eh
Zero-point correction 0.256438 Eh
Thermal correction to Energy 0.273789 Eh
Thermal correction to Enthalpy 0.274733 Eh
Thermal correction to Gibbs Free Energy 0.207412 Eh
Sum of electronic and zero-point Energies -838.603109 Eh
Sum of electronic and thermal Energies -838.585758 Eh
Sum of electronic and thermal Enthalpies -838.584813 Eh
Sum of electronic and thermal Free Energies -838.652135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1988 -3.1309 -1.5191 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1171 -87.6718 -114.4375 0.8981 4.1315 0.6968

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